Molecule SMILES: OCC1CN1CC=O
Rotational constants A, B, C (GHz): 3.87324, 1.16684, 1.01805
Dipole moment mu (Debye): 4.0862
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1155.7176
Zero-point vibrational energy (Hartree): 0.139673
Internal energy at 0 K (Hartree): -400.959456
Internal energy at 298.15 K (Hartree): -400.950563
Enthalpy at 298.15 K (Hartree): -400.949618
Free energy at 298.15 K (Hartree): -400.993957
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1575.12289108
Atomization energy at 298.15 K (kcal/mol): -1584.650987736
Atomization enthalpy at 298.15 K (kcal/mol): -1594.133903744
Atomization free energy at 298.15 K (kcal/mol): -1462.7661496121