Molecule SMILES: CC1NC(C)(CO)C1=O
Rotational constants A, B, C (GHz): 2.48565, 1.27157, 1.11839
Dipole moment mu (Debye): 3.0691
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1213.47
Zero-point vibrational energy (Hartree): 0.168977
Internal energy at 0 K (Hartree): -440.284413
Internal energy at 298.15 K (Hartree): -440.274534
Enthalpy at 298.15 K (Hartree): -440.27359
Free energy at 298.15 K (Hartree): -440.318951
Heat capacity at 298.15 K (cal/mol K): 36.412
Atomization energy at 0 K (kcal/mol): -1874.845662331
Atomization energy at 298.15 K (kcal/mol): -1886.4213208541
Atomization enthalpy at 298.15 K (kcal/mol): -1897.683224877
Atomization free energy at 298.15 K (kcal/mol): -1740.0140585191