Molecule SMILES: CC1CC2(CC2)C2CN12
Rotational constants A, B, C (GHz): 3.12155, 1.35167, 1.12771
Dipole moment mu (Debye): 1.3654
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1182.5841
Zero-point vibrational energy (Hartree): 0.195679
Internal energy at 0 K (Hartree): -367.188378
Internal energy at 298.15 K (Hartree): -367.180163
Enthalpy at 298.15 K (Hartree): -367.179219
Free energy at 298.15 K (Hartree): -367.220711
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -2087.5919211281
Atomization energy at 298.15 K (kcal/mol): -2101.9901151331
Atomization enthalpy at 298.15 K (kcal/mol): -2114.438011166
Atomization free energy at 298.15 K (kcal/mol): -1938.5177455431