Molecule SMILES: O=CC1C2CC1C=C2
Rotational constants A, B, C (GHz): 5.05126, 1.64966, 1.60614
Dipole moment mu (Debye): 2.4093
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 834.6455
Zero-point vibrational energy (Hartree): 0.131362
Internal energy at 0 K (Hartree): -346.572621
Internal energy at 298.15 K (Hartree): -346.566162
Enthalpy at 298.15 K (Hartree): -346.565218
Free energy at 298.15 K (Hartree): -346.603286
Heat capacity at 298.15 K (cal/mol K): 25.34
Atomization energy at 0 K (kcal/mol): -1618.0030910861
Atomization energy at 298.15 K (kcal/mol): -1628.1712469221
Atomization enthalpy at 298.15 K (kcal/mol): -1637.061794434
Atomization free energy at 298.15 K (kcal/mol): -1510.4888365711