Molecule SMILES: CC12N=COC3C1CC23
Rotational constants A, B, C (GHz): 2.79699, 2.12054, 1.41973
Dipole moment mu (Debye): 1.6775
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 924.9464
Zero-point vibrational energy (Hartree): 0.150086
Internal energy at 0 K (Hartree): -401.919131
Internal energy at 298.15 K (Hartree): -401.912366
Enthalpy at 298.15 K (Hartree): -401.911422
Free energy at 298.15 K (Hartree): -401.949851
Heat capacity at 298.15 K (cal/mol K): 28.167
Atomization energy at 0 K (kcal/mol): -1782.64639247
Atomization energy at 298.15 K (kcal/mol): -1794.3996360401
Atomization enthalpy at 298.15 K (kcal/mol): -1804.475548053
Atomization free energy at 298.15 K (kcal/mol): -1659.04594474