Molecule SMILES: CC1(C)C=CCC1C=O
Rotational constants A, B, C (GHz): 2.13492, 1.5402, 1.15993
Dipole moment mu (Debye): 2.7978
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1165.6247
Zero-point vibrational energy (Hartree): 0.181129
Internal energy at 0 K (Hartree): -387.117126
Internal energy at 298.15 K (Hartree): -387.107803
Enthalpy at 298.15 K (Hartree): -387.106859
Free energy at 298.15 K (Hartree): -387.151298
Heat capacity at 298.15 K (cal/mol K): 35.345
Atomization energy at 0 K (kcal/mol): -2055.151588355
Atomization energy at 298.15 K (kcal/mol): -2067.9659496441
Atomization enthalpy at 298.15 K (kcal/mol): -2079.820849672
Atomization free energy at 298.15 K (kcal/mol): -1913.9689659541