Molecule SMILES: OCC1C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.9602, 1.3913, 1.12556
Dipole moment mu (Debye): 3.914
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1108.4266
Zero-point vibrational energy (Hartree): 0.148996
Internal energy at 0 K (Hartree): -439.067203
Internal energy at 298.15 K (Hartree): -439.0592
Enthalpy at 298.15 K (Hartree): -439.058256
Free energy at 298.15 K (Hartree): -439.100032
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -1738.8870523551
Atomization energy at 298.15 K (kcal/mol): -1749.8628122741
Atomization enthalpy at 298.15 K (kcal/mol): -1759.938724287
Atomization free energy at 298.15 K (kcal/mol): -1616.353997434