Molecule SMILES: COCC1=CC2CC1C2
Rotational constants A, B, C (GHz): 4.79281, 0.87628, 0.84383
Dipole moment mu (Debye): 1.1481
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1472.4751
Zero-point vibrational energy (Hartree): 0.183079
Internal energy at 0 K (Hartree): -387.044789
Internal energy at 298.15 K (Hartree): -387.036265
Enthalpy at 298.15 K (Hartree): -387.035321
Free energy at 298.15 K (Hartree): -387.078656
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -2009.759469822
Atomization energy at 298.15 K (kcal/mol): -2023.075210802
Atomization enthalpy at 298.15 K (kcal/mol): -2034.93011083
Atomization free energy at 298.15 K (kcal/mol): -1868.3854571761