Molecule SMILES: COC12CC1N=COC2
Rotational constants A, B, C (GHz): 2.98003, 1.41226, 1.26186
Dipole moment mu (Debye): 1.617
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1061.2581
Zero-point vibrational energy (Hartree): 0.148121
Internal energy at 0 K (Hartree): -439.063996
Internal energy at 298.15 K (Hartree): -439.055786
Enthalpy at 298.15 K (Hartree): -439.054842
Free energy at 298.15 K (Hartree): -439.096907
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1736.874630992
Atomization energy at 298.15 K (kcal/mol): -1747.7204965481
Atomization enthalpy at 298.15 K (kcal/mol): -1757.796408561
Atomization free energy at 298.15 K (kcal/mol): -1614.3930318091