Molecule SMILES: COCC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.02001, 1.02726, 0.97216
Dipole moment mu (Debye): 1.0508
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1322.0007
Zero-point vibrational energy (Hartree): 0.182855
Internal energy at 0 K (Hartree): -387.043708
Internal energy at 298.15 K (Hartree): -387.035253
Enthalpy at 298.15 K (Hartree): -387.034308
Free energy at 298.15 K (Hartree): -387.077168
Heat capacity at 298.15 K (cal/mol K): 32.68
Atomization energy at 0 K (kcal/mol): -2009.081132593
Atomization energy at 298.15 K (kcal/mol): -2022.4401716941
Atomization enthalpy at 298.15 K (kcal/mol): -2034.294444213
Atomization free energy at 298.15 K (kcal/mol): -1867.451723784