Molecule SMILES: OCC1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.51131, 1.59851, 1.23804
Dipole moment mu (Debye): 2.2841
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 986.0839
Zero-point vibrational energy (Hartree): 0.143592
Internal energy at 0 K (Hartree): -401.021183
Internal energy at 298.15 K (Hartree): -401.013547
Enthalpy at 298.15 K (Hartree): -401.012603
Free energy at 298.15 K (Hartree): -401.053497
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1613.8571391231
Atomization energy at 298.15 K (kcal/mol): -1624.174014592
Atomization enthalpy at 298.15 K (kcal/mol): -1633.657558109
Atomization free energy at 298.15 K (kcal/mol): -1500.1280354721