Molecule SMILES: COCC1NCCC1=O
Rotational constants A, B, C (GHz): 3.09592, 0.99223, 0.78689
Dipole moment mu (Debye): 2.0375
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1474.4841
Zero-point vibrational energy (Hartree): 0.170691
Internal energy at 0 K (Hartree): -440.2927
Internal energy at 298.15 K (Hartree): -440.283387
Enthalpy at 298.15 K (Hartree): -440.282443
Free energy at 298.15 K (Hartree): -440.32764
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1880.0458294141
Atomization energy at 298.15 K (kcal/mol): -1891.976658031
Atomization enthalpy at 298.15 K (kcal/mol): -1903.238562054
Atomization free energy at 298.15 K (kcal/mol): -1745.46648422