Molecule SMILES: CC12C(CC1O)C2C#N
Rotational constants A, B, C (GHz): 2.53745, 1.37565, 1.18092
Dipole moment mu (Debye): 3.3986
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1116.8901
Zero-point vibrational energy (Hartree): 0.14702
Internal energy at 0 K (Hartree): -401.937383
Internal energy at 298.15 K (Hartree): -401.928594
Enthalpy at 298.15 K (Hartree): -401.92765
Free energy at 298.15 K (Hartree): -401.970555
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1794.0996867381
Atomization energy at 298.15 K (kcal/mol): -1804.582852092
Atomization enthalpy at 298.15 K (kcal/mol): -1814.658764105
Atomization free energy at 298.15 K (kcal/mol): -1672.037891076