Molecule SMILES: CN=C1OC2CC12C
Rotational constants A, B, C (GHz): 3.83663, 1.67401, 1.31936
Dipole moment mu (Debye): 2.092
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 974.1481
Zero-point vibrational energy (Hartree): 0.140921
Internal energy at 0 K (Hartree): -363.834394
Internal energy at 298.15 K (Hartree): -363.826238
Enthalpy at 298.15 K (Hartree): -363.825294
Free energy at 298.15 K (Hartree): -363.866959
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1633.321213285
Atomization energy at 298.15 K (kcal/mol): -1643.312411583
Atomization enthalpy at 298.15 K (kcal/mol): -1652.7959551
Atomization free energy at 298.15 K (kcal/mol): -1520.005638065