Molecule SMILES: CC1C(C(N)=O)C1(C)O
Rotational constants A, B, C (GHz): 2.21901, 1.25703, 1.11694
Dipole moment mu (Debye): 2.8202
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1228.609
Zero-point vibrational energy (Hartree): 0.16879
Internal energy at 0 K (Hartree): -440.314201
Internal energy at 298.15 K (Hartree): -440.303961
Enthalpy at 298.15 K (Hartree): -440.303017
Free energy at 298.15 K (Hartree): -440.348757
Heat capacity at 298.15 K (cal/mol K): 38.395
Atomization energy at 0 K (kcal/mol): -1893.5379004231
Atomization energy at 298.15 K (kcal/mol): -1904.8870281971
Atomization enthalpy at 298.15 K (kcal/mol): -1916.1489322201
Atomization free energy at 298.15 K (kcal/mol): -1758.717591773