Molecule SMILES: O=CC1C2CC2C11CN1
Rotational constants A, B, C (GHz): 2.07903, 1.89876, 1.24617
Dipole moment mu (Debye): 2.2487
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1044.1055
Zero-point vibrational energy (Hartree): 0.14719
Internal energy at 0 K (Hartree): -401.892492
Internal energy at 298.15 K (Hartree): -401.884394
Enthalpy at 298.15 K (Hartree): -401.88345
Free energy at 298.15 K (Hartree): -401.926458
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1765.9301802191
Atomization energy at 298.15 K (kcal/mol): -1776.8469542921
Atomization enthalpy at 298.15 K (kcal/mol): -1786.922866305
Atomization free energy at 298.15 K (kcal/mol): -1644.3666267031