Molecule SMILES: CC1C(O)C=C(C)C1O
Rotational constants A, B, C (GHz): 2.31026, 1.44762, 1.01017
Dipole moment mu (Debye): 1.4872
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1233.2351
Zero-point vibrational energy (Hartree): 0.181793
Internal energy at 0 K (Hartree): -424.240802
Internal energy at 298.15 K (Hartree): -424.231167
Enthalpy at 298.15 K (Hartree): -424.230223
Free energy at 298.15 K (Hartree): -424.274855
Heat capacity at 298.15 K (cal/mol K): 36.91
Atomization energy at 0 K (kcal/mol): -1996.083538676
Atomization energy at 298.15 K (kcal/mol): -2008.7014896481
Atomization enthalpy at 298.15 K (kcal/mol): -2020.556389676
Atomization free energy at 298.15 K (kcal/mol): -1854.570219032