Molecule SMILES: O=CN1CC11C2CC1C2
Rotational constants A, B, C (GHz): 4.09123, 1.16251, 1.06162
Dipole moment mu (Debye): 3.6977
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1160.0948
Zero-point vibrational energy (Hartree): 0.148199
Internal energy at 0 K (Hartree): -401.883851
Internal energy at 298.15 K (Hartree): -401.876295
Enthalpy at 298.15 K (Hartree): -401.875351
Free energy at 298.15 K (Hartree): -401.916125
Heat capacity at 298.15 K (cal/mol K): 29.242
Atomization energy at 0 K (kcal/mol): -1760.50787495
Atomization energy at 298.15 K (kcal/mol): -1771.764758901
Atomization enthalpy at 298.15 K (kcal/mol): -1781.840670914
Atomization free energy at 298.15 K (kcal/mol): -1637.882576206