Molecule SMILES: CN1CC(OC1=O)C=O
Rotational constants A, B, C (GHz): 2.93553, 1.27736, 1.02205
Dipole moment mu (Debye): 3.1752
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1158.5461
Zero-point vibrational energy (Hartree): 0.123731
Internal energy at 0 K (Hartree): -475.078124
Internal energy at 298.15 K (Hartree): -475.069504
Enthalpy at 298.15 K (Hartree): -475.068559
Free energy at 298.15 K (Hartree): -475.112305
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1609.4068452951
Atomization energy at 298.15 K (kcal/mol): -1618.217699164
Atomization enthalpy at 298.15 K (kcal/mol): -1627.106991658
Atomization free energy at 298.15 K (kcal/mol): -1500.837120642