Molecule SMILES: COCCN1CC(=O)C1
Rotational constants A, B, C (GHz): 3.93708, 0.80175, 0.69072
Dipole moment mu (Debye): 3.5558
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1624.1676
Zero-point vibrational energy (Hartree): 0.168532
Internal energy at 0 K (Hartree): -440.25822
Internal energy at 298.15 K (Hartree): -440.248548
Enthalpy at 298.15 K (Hartree): -440.247604
Free energy at 298.15 K (Hartree): -440.293782
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -1858.409319094
Atomization energy at 298.15 K (kcal/mol): -1870.1148719801
Atomization enthalpy at 298.15 K (kcal/mol): -1881.376776003
Atomization free energy at 298.15 K (kcal/mol): -1724.220284498