Molecule SMILES: OC1C2CC=CC12C#N
Rotational constants A, B, C (GHz): 2.72628, 1.47019, 1.24593
Dipole moment mu (Debye): 4.5089
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1035.7172
Zero-point vibrational energy (Hartree): 0.125173
Internal energy at 0 K (Hartree): -400.755741
Internal energy at 298.15 K (Hartree): -400.74808
Enthalpy at 298.15 K (Hartree): -400.747136
Free energy at 298.15 K (Hartree): -400.787692
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1680.4603168741
Atomization energy at 298.15 K (kcal/mol): -1689.8742068921
Atomization enthalpy at 298.15 K (kcal/mol): -1698.764126895
Atomization free energy at 298.15 K (kcal/mol): -1571.0032944951