Molecule SMILES: NC12C=CCC1OC2=O
Rotational constants A, B, C (GHz): 2.62095, 1.70579, 1.40863
Dipole moment mu (Debye): 3.9603
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 962.0862
Zero-point vibrational energy (Hartree): 0.125695
Internal energy at 0 K (Hartree): -437.916403
Internal energy at 298.15 K (Hartree): -437.908805
Enthalpy at 298.15 K (Hartree): -437.907861
Free energy at 298.15 K (Hartree): -437.948399
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1644.601315069
Atomization energy at 298.15 K (kcal/mol): -1654.054110645
Atomization enthalpy at 298.15 K (kcal/mol): -1662.944030648
Atomization free energy at 298.15 K (kcal/mol): -1534.916506923