Molecule SMILES: CC1CC1N1C(C)C1C
Rotational constants A, B, C (GHz): 2.55562, 1.13727, 0.95233
Dipole moment mu (Debye): 1.2966
Isotropic polarizability alpha (Bohr^3): 91.07
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1400.5467
Zero-point vibrational energy (Hartree): 0.215661
Internal energy at 0 K (Hartree): -368.375212
Internal energy at 298.15 K (Hartree): -368.364753
Enthalpy at 298.15 K (Hartree): -368.363809
Free energy at 298.15 K (Hartree): -368.410856
Heat capacity at 298.15 K (cal/mol K): 38.918
Atomization energy at 0 K (kcal/mol): -2204.48931772
Atomization energy at 298.15 K (kcal/mol): -2219.2564870171
Atomization enthalpy at 298.15 K (kcal/mol): -2232.89037506
Atomization free energy at 298.15 K (kcal/mol): -2044.1218626621