Molecule SMILES: CC12CCC1C2(C)C#N
Rotational constants A, B, C (GHz): 2.52762, 1.48814, 1.18862
Dipole moment mu (Debye): 4.2367
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1128.8704
Zero-point vibrational energy (Hartree): 0.17038
Internal energy at 0 K (Hartree): -366.010936
Internal energy at 298.15 K (Hartree): -366.001836
Enthalpy at 298.15 K (Hartree): -366.000892
Free energy at 298.15 K (Hartree): -366.04414
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -1976.5880890641
Atomization energy at 298.15 K (kcal/mol): -1988.6538321161
Atomization enthalpy at 298.15 K (kcal/mol): -1999.915736139
Atomization free energy at 298.15 K (kcal/mol): -1841.4314355901