Molecule SMILES: CC1NC(=O)C1(C)C=O
Rotational constants A, B, C (GHz): 1.75192, 1.6769, 1.30091
Dipole moment mu (Debye): 3.3933
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1108.273
Zero-point vibrational energy (Hartree): 0.145068
Internal energy at 0 K (Hartree): -439.124657
Internal energy at 298.15 K (Hartree): -439.114944
Enthalpy at 298.15 K (Hartree): -439.114
Free energy at 298.15 K (Hartree): -439.159436
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1774.9399544411
Atomization energy at 298.15 K (kcal/mol): -1784.84267397
Atomization enthalpy at 298.15 K (kcal/mol): -1794.918585983
Atomization free energy at 298.15 K (kcal/mol): -1653.63054207