Molecule SMILES: COC12CC(C1)C=CC2
Rotational constants A, B, C (GHz): 3.19358, 1.42027, 1.22498
Dipole moment mu (Debye): 1.0115
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1104.7818
Zero-point vibrational energy (Hartree): 0.183905
Internal energy at 0 K (Hartree): -387.080419
Internal energy at 298.15 K (Hartree): -387.072393
Enthalpy at 298.15 K (Hartree): -387.071449
Free energy at 298.15 K (Hartree): -387.112663
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -2032.1176154921
Atomization energy at 298.15 K (kcal/mol): -2045.745855954
Atomization enthalpy at 298.15 K (kcal/mol): -2057.600755982
Atomization free energy at 298.15 K (kcal/mol): -1889.7251557391