Molecule SMILES: CCN1CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.77771, 1.10636, 1.00109
Dipole moment mu (Debye): 2.553
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1318.3336
Zero-point vibrational energy (Hartree): 0.168831
Internal energy at 0 K (Hartree): -440.313366
Internal energy at 298.15 K (Hartree): -440.303113
Enthalpy at 298.15 K (Hartree): -440.302169
Free energy at 298.15 K (Hartree): -440.348997
Heat capacity at 298.15 K (cal/mol K): 36.481
Atomization energy at 0 K (kcal/mol): -1893.013930408
Atomization energy at 298.15 K (kcal/mol): -1904.3549005651
Atomization enthalpy at 298.15 K (kcal/mol): -1915.616804588
Atomization free energy at 298.15 K (kcal/mol): -1758.868193933