Molecule SMILES: OC12CC1CC(=C2)C#N
Rotational constants A, B, C (GHz): 4.03843, 1.08749, 0.95585
Dipole moment mu (Debye): 4.6561
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1203.7474
Zero-point vibrational energy (Hartree): 0.12477
Internal energy at 0 K (Hartree): -400.760626
Internal energy at 298.15 K (Hartree): -400.752798
Enthalpy at 298.15 K (Hartree): -400.751854
Free energy at 298.15 K (Hartree): -400.792816
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1683.5256983391
Atomization energy at 298.15 K (kcal/mol): -1692.834794354
Atomization enthalpy at 298.15 K (kcal/mol): -1701.724714357
Atomization free energy at 298.15 K (kcal/mol): -1574.2186506111