Molecule SMILES: N=COCCC1COC1
Rotational constants A, B, C (GHz): 6.95237, 0.53997, 0.52227
Dipole moment mu (Debye): 3.0301
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 2061.7401
Zero-point vibrational energy (Hartree): 0.170093
Internal energy at 0 K (Hartree): -440.253368
Internal energy at 298.15 K (Hartree): -440.243479
Enthalpy at 298.15 K (Hartree): -440.242535
Free energy at 298.15 K (Hartree): -440.290906
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1855.3646454261
Atomization energy at 298.15 K (kcal/mol): -1866.934028859
Atomization enthalpy at 298.15 K (kcal/mol): -1878.195932882
Atomization free energy at 298.15 K (kcal/mol): -1722.4155686141