Molecule SMILES: CC1(O)CC(C1)C(N)=O
Rotational constants A, B, C (GHz): 3.62453, 0.94883, 0.85869
Dipole moment mu (Debye): 4.302
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1395.9432
Zero-point vibrational energy (Hartree): 0.169099
Internal energy at 0 K (Hartree): -440.316222
Internal energy at 298.15 K (Hartree): -440.306127
Enthalpy at 298.15 K (Hartree): -440.305183
Free energy at 298.15 K (Hartree): -440.352199
Heat capacity at 298.15 K (cal/mol K): 37.105
Atomization energy at 0 K (kcal/mol): -1894.8060961121
Atomization energy at 298.15 K (kcal/mol): -1906.2462126911
Atomization enthalpy at 298.15 K (kcal/mol): -1917.508116714
Atomization free energy at 298.15 K (kcal/mol): -1760.877477751