Molecule SMILES: COCC1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.35809, 1.35048, 1.12076
Dipole moment mu (Debye): 3.357
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1190.4364
Zero-point vibrational energy (Hartree): 0.169586
Internal energy at 0 K (Hartree): -440.297148
Internal energy at 298.15 K (Hartree): -440.287229
Enthalpy at 298.15 K (Hartree): -440.286285
Free energy at 298.15 K (Hartree): -440.332097
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1882.8369894461
Atomization energy at 298.15 K (kcal/mol): -1894.3875476091
Atomization enthalpy at 298.15 K (kcal/mol): -1905.649451632
Atomization free energy at 298.15 K (kcal/mol): -1748.2632918331