Molecule SMILES: OC1(CCC=C1)C1CC1
Rotational constants A, B, C (GHz): 2.45308, 1.44828, 1.24772
Dipole moment mu (Debye): 1.6112
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1133.6307
Zero-point vibrational energy (Hartree): 0.182995
Internal energy at 0 K (Hartree): -387.086043
Internal energy at 298.15 K (Hartree): -387.077394
Enthalpy at 298.15 K (Hartree): -387.07645
Free energy at 298.15 K (Hartree): -387.119379
Heat capacity at 298.15 K (cal/mol K): 34.056
Atomization energy at 0 K (kcal/mol): -2035.6467261081
Atomization energy at 298.15 K (kcal/mol): -2048.8840284631
Atomization enthalpy at 298.15 K (kcal/mol): -2060.738928491
Atomization free energy at 298.15 K (kcal/mol): -1893.9395061831