Molecule SMILES: OCCCOC=N
Rotational constants A, B, C (GHz): 17.06369, 0.82281, 0.79668
Dipole moment mu (Debye): 4.7059
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1360.9697
Zero-point vibrational energy (Hartree): 0.135215
Internal energy at 0 K (Hartree): -362.899677
Internal energy at 298.15 K (Hartree): -362.890941
Enthalpy at 298.15 K (Hartree): -362.889997
Free energy at 298.15 K (Hartree): -362.934562
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1441.459081517
Atomization energy at 298.15 K (kcal/mol): -1450.196516833
Atomization enthalpy at 298.15 K (kcal/mol): -1459.087691854
Atomization free energy at 298.15 K (kcal/mol): -1338.4704219101