Molecule SMILES: COC12CC(C1)C2C#N
Rotational constants A, B, C (GHz): 2.65077, 1.38325, 1.09309
Dipole moment mu (Debye): 4.8979
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1149.8759
Zero-point vibrational energy (Hartree): 0.147783
Internal energy at 0 K (Hartree): -401.906241
Internal energy at 298.15 K (Hartree): -401.897928
Enthalpy at 298.15 K (Hartree): -401.896984
Free energy at 298.15 K (Hartree): -401.939511
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1774.5578014601
Atomization energy at 298.15 K (kcal/mol): -1785.3396610981
Atomization enthalpy at 298.15 K (kcal/mol): -1795.415573111
Atomization free energy at 298.15 K (kcal/mol): -1652.55750168