Molecule SMILES: CC1CC(C1O)C(N)=O
Rotational constants A, B, C (GHz): 2.87494, 1.15684, 0.89015
Dipole moment mu (Debye): 3.6593
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1323.5826
Zero-point vibrational energy (Hartree): 0.169787
Internal energy at 0 K (Hartree): -440.312929
Internal energy at 298.15 K (Hartree): -440.30289
Enthalpy at 298.15 K (Hartree): -440.301946
Free energy at 298.15 K (Hartree): -440.348426
Heat capacity at 298.15 K (cal/mol K): 36.578
Atomization energy at 0 K (kcal/mol): -1892.7397089751
Atomization energy at 298.15 K (kcal/mol): -1904.214966058
Atomization enthalpy at 298.15 K (kcal/mol): -1915.476870081
Atomization free energy at 298.15 K (kcal/mol): -1758.5098862941