Molecule SMILES: N=COC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.36401, 1.06473, 0.96108
Dipole moment mu (Debye): 3.3257
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1243.3121
Zero-point vibrational energy (Hartree): 0.147986
Internal energy at 0 K (Hartree): -401.938353
Internal energy at 298.15 K (Hartree): -401.93037
Enthalpy at 298.15 K (Hartree): -401.929426
Free energy at 298.15 K (Hartree): -401.971265
Heat capacity at 298.15 K (cal/mol K): 30.582
Atomization energy at 0 K (kcal/mol): -1794.708370468
Atomization energy at 298.15 K (kcal/mol): -1805.697308076
Atomization enthalpy at 298.15 K (kcal/mol): -1815.773220089
Atomization free energy at 298.15 K (kcal/mol): -1672.483422466