Molecule SMILES: OC1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.26847, 1.53729, 1.37336
Dipole moment mu (Debye): 1.7612
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 955.6683
Zero-point vibrational energy (Hartree): 0.154646
Internal energy at 0 K (Hartree): -347.799774
Internal energy at 298.15 K (Hartree): -347.792346
Enthalpy at 298.15 K (Hartree): -347.791402
Free energy at 298.15 K (Hartree): -347.83156
Heat capacity at 298.15 K (cal/mol K): 29.187
Atomization energy at 0 K (kcal/mol): -1760.2010230491
Atomization energy at 298.15 K (kcal/mol): -1771.5382281521
Atomization enthalpy at 298.15 K (kcal/mol): -1781.614767674
Atomization free energy at 298.15 K (kcal/mol): -1640.019244351