Molecule SMILES: C1CC(C1)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.9695, 1.07348, 1.01096
Dipole moment mu (Debye): 2.0364
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1281.4915
Zero-point vibrational energy (Hartree): 0.196489
Internal energy at 0 K (Hartree): -367.1218
Internal energy at 298.15 K (Hartree): -367.113882
Enthalpy at 298.15 K (Hartree): -367.112938
Free energy at 298.15 K (Hartree): -367.1549
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -2045.8136269261
Atomization energy at 298.15 K (kcal/mol): -2060.3981911041
Atomization enthalpy at 298.15 K (kcal/mol): -2072.846087137
Atomization free energy at 298.15 K (kcal/mol): -1897.2207507441