Molecule SMILES: CC1C(=O)NC1(C)CO
Rotational constants A, B, C (GHz): 2.51051, 1.22501, 1.01283
Dipole moment mu (Debye): 2.2027
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1252.9311
Zero-point vibrational energy (Hartree): 0.169069
Internal energy at 0 K (Hartree): -440.312046
Internal energy at 298.15 K (Hartree): -440.302057
Enthalpy at 298.15 K (Hartree): -440.301113
Free energy at 298.15 K (Hartree): -440.346785
Heat capacity at 298.15 K (cal/mol K): 36.829
Atomization energy at 0 K (kcal/mol): -1892.1856185281
Atomization energy at 298.15 K (kcal/mol): -1903.692251061
Atomization enthalpy at 298.15 K (kcal/mol): -1914.954155084
Atomization free energy at 298.15 K (kcal/mol): -1757.4801440251