Molecule SMILES: C1C2CC11CN=COC21
Rotational constants A, B, C (GHz): 3.26013, 1.79763, 1.44749
Dipole moment mu (Debye): 1.9853
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 926.9056
Zero-point vibrational energy (Hartree): 0.151217
Internal energy at 0 K (Hartree): -401.903069
Internal energy at 298.15 K (Hartree): -401.896653
Enthalpy at 298.15 K (Hartree): -401.895709
Free energy at 298.15 K (Hartree): -401.933581
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1772.5673429121
Atomization energy at 298.15 K (kcal/mol): -1784.5395871231
Atomization enthalpy at 298.15 K (kcal/mol): -1794.615499136
Atomization free energy at 298.15 K (kcal/mol): -1648.8363733101