Molecule SMILES: CC(=O)C12NC1CC2O
Rotational constants A, B, C (GHz): 2.60895, 1.39868, 1.13504
Dipole moment mu (Debye): 1.9625
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1128.2757
Zero-point vibrational energy (Hartree): 0.146667
Internal energy at 0 K (Hartree): -439.063822
Internal energy at 298.15 K (Hartree): -439.055048
Enthalpy at 298.15 K (Hartree): -439.054104
Free energy at 298.15 K (Hartree): -439.097555
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1736.7654444261
Atomization energy at 298.15 K (kcal/mol): -1747.2573949061
Atomization enthalpy at 298.15 K (kcal/mol): -1757.333306919
Atomization free energy at 298.15 K (kcal/mol): -1614.799657641