Molecule SMILES: N=C1OCC2CC3C2C13
Rotational constants A, B, C (GHz): 2.87862, 1.8357, 1.40687
Dipole moment mu (Debye): 3.5501
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 951.9651
Zero-point vibrational energy (Hartree): 0.15111
Internal energy at 0 K (Hartree): -401.938304
Internal energy at 298.15 K (Hartree): -401.93153
Enthalpy at 298.15 K (Hartree): -401.930586
Free energy at 298.15 K (Hartree): -401.969386
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1794.677622527
Atomization energy at 298.15 K (kcal/mol): -1806.425218516
Atomization enthalpy at 298.15 K (kcal/mol): -1816.501130529
Atomization free energy at 298.15 K (kcal/mol): -1671.304333055