Molecule SMILES: COCC(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.92861, 0.93847, 0.77567
Dipole moment mu (Debye): 2.7197
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1511.1087
Zero-point vibrational energy (Hartree): 0.168637
Internal energy at 0 K (Hartree): -440.244205
Internal energy at 298.15 K (Hartree): -440.234012
Enthalpy at 298.15 K (Hartree): -440.233067
Free energy at 298.15 K (Hartree): -440.28086
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -1849.6147804591
Atomization energy at 298.15 K (kcal/mol): -1860.9934011561
Atomization enthalpy at 298.15 K (kcal/mol): -1872.25467767
Atomization free energy at 298.15 K (kcal/mol): -1716.1116132