Molecule SMILES: OC12CC1CCC2C#N
Rotational constants A, B, C (GHz): 2.43174, 1.56413, 1.16519
Dipole moment mu (Debye): 3.2565
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1086.3504
Zero-point vibrational energy (Hartree): 0.148916
Internal energy at 0 K (Hartree): -401.965077
Internal energy at 298.15 K (Hartree): -401.957015
Enthalpy at 298.15 K (Hartree): -401.956071
Free energy at 298.15 K (Hartree): -401.997508
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1811.4779209841
Atomization energy at 298.15 K (kcal/mol): -1822.4172853811
Atomization enthalpy at 298.15 K (kcal/mol): -1832.493197394
Atomization free energy at 298.15 K (kcal/mol): -1688.951141153