Molecule SMILES: O=CC12CCC1C1CN21
Rotational constants A, B, C (GHz): 2.94127, 1.57868, 1.30064
Dipole moment mu (Debye): 3.1682
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1011.7113
Zero-point vibrational energy (Hartree): 0.147869
Internal energy at 0 K (Hartree): -401.884522
Internal energy at 298.15 K (Hartree): -401.87703
Enthalpy at 298.15 K (Hartree): -401.876086
Free energy at 298.15 K (Hartree): -401.916407
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1760.9289334891
Atomization energy at 298.15 K (kcal/mol): -1772.225978016
Atomization enthalpy at 298.15 K (kcal/mol): -1782.301890029
Atomization free energy at 298.15 K (kcal/mol): -1638.059533744