Molecule SMILES: OC12CC1CC=C2C#N
Rotational constants A, B, C (GHz): 2.71946, 1.53271, 1.13367
Dipole moment mu (Debye): 4.0928
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1067.4872
Zero-point vibrational energy (Hartree): 0.124786
Internal energy at 0 K (Hartree): -400.76078
Internal energy at 298.15 K (Hartree): -400.752982
Enthalpy at 298.15 K (Hartree): -400.752038
Free energy at 298.15 K (Hartree): -400.792899
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1683.6223347251
Atomization energy at 298.15 K (kcal/mol): -1692.95025601
Atomization enthalpy at 298.15 K (kcal/mol): -1701.840176013
Atomization free energy at 298.15 K (kcal/mol): -1574.270733858