Molecule SMILES: CC1CC(=O)NC1CO
Rotational constants A, B, C (GHz): 1.9472, 1.50194, 0.94235
Dipole moment mu (Debye): 4.5393
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1270.9393
Zero-point vibrational energy (Hartree): 0.171531
Internal energy at 0 K (Hartree): -440.333231
Internal energy at 298.15 K (Hartree): -440.32397
Enthalpy at 298.15 K (Hartree): -440.323026
Free energy at 298.15 K (Hartree): -440.367324
Heat capacity at 298.15 K (cal/mol K): 34.614
Atomization energy at 0 K (kcal/mol): -1905.4793966931
Atomization energy at 298.15 K (kcal/mol): -1917.442855778
Atomization enthalpy at 298.15 K (kcal/mol): -1928.7047598011
Atomization free energy at 298.15 K (kcal/mol): -1770.368551376