Molecule SMILES: OCCC1COC(=N)C1
Rotational constants A, B, C (GHz): 5.46331, 0.71048, 0.64988
Dipole moment mu (Debye): 3.777
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1685.7716
Zero-point vibrational energy (Hartree): 0.171653
Internal energy at 0 K (Hartree): -440.303153
Internal energy at 298.15 K (Hartree): -440.293921
Enthalpy at 298.15 K (Hartree): -440.292977
Free energy at 298.15 K (Hartree): -440.337908
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1886.6051809911
Atomization energy at 298.15 K (kcal/mol): -1898.5868378371
Atomization enthalpy at 298.15 K (kcal/mol): -1909.84874186
Atomization free energy at 298.15 K (kcal/mol): -1751.909746632