Molecule SMILES: O=C1CCC2CC1C=C2
Rotational constants A, B, C (GHz): 2.68314, 1.75355, 1.44677
Dipole moment mu (Debye): 2.9921
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 971.7583
Zero-point vibrational energy (Hartree): 0.162623
Internal energy at 0 K (Hartree): -385.932152
Internal energy at 298.15 K (Hartree): -385.925118
Enthalpy at 298.15 K (Hartree): -385.924174
Free energy at 298.15 K (Hartree): -385.963459
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1939.421358503
Atomization energy at 298.15 K (kcal/mol): -1951.894982405
Atomization enthalpy at 298.15 K (kcal/mol): -1962.563890423
Atomization free energy at 298.15 K (kcal/mol): -1809.811884589