Molecule SMILES: O=CC12CC1CC1CN21
Rotational constants A, B, C (GHz): 3.34801, 1.415, 1.24183
Dipole moment mu (Debye): 3.4428
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1045.1073
Zero-point vibrational energy (Hartree): 0.148474
Internal energy at 0 K (Hartree): -401.922624
Internal energy at 298.15 K (Hartree): -401.915184
Enthalpy at 298.15 K (Hartree): -401.91424
Free energy at 298.15 K (Hartree): -401.954393
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1784.8382814071
Atomization energy at 298.15 K (kcal/mol): -1796.1679564021
Atomization enthalpy at 298.15 K (kcal/mol): -1806.243868415
Atomization free energy at 298.15 K (kcal/mol): -1661.8960906181