Molecule SMILES: CC1(C)C(O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.27797, 1.32263, 1.1285
Dipole moment mu (Debye): 4.5399
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1205.6854
Zero-point vibrational energy (Hartree): 0.169083
Internal energy at 0 K (Hartree): -440.318127
Internal energy at 298.15 K (Hartree): -440.308038
Enthalpy at 298.15 K (Hartree): -440.307093
Free energy at 298.15 K (Hartree): -440.352639
Heat capacity at 298.15 K (cal/mol K): 37.598
Atomization energy at 0 K (kcal/mol): -1896.0015007571
Atomization energy at 298.15 K (kcal/mol): -1907.4453823901
Atomization enthalpy at 298.15 K (kcal/mol): -1918.7066589041
Atomization free energy at 298.15 K (kcal/mol): -1761.1535817111