Molecule SMILES: C1CCC=C(CC1)C=O
Rotational constants A, B, C (GHz): 2.94979, 1.14587, 0.8829
Dipole moment mu (Debye): 3.5097
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1342.4645
Zero-point vibrational energy (Hartree): 0.184418
Internal energy at 0 K (Hartree): -387.12995
Internal energy at 298.15 K (Hartree): -387.121441
Enthalpy at 298.15 K (Hartree): -387.120497
Free energy at 298.15 K (Hartree): -387.163227
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -2063.1987637711
Atomization energy at 298.15 K (kcal/mol): -2076.523917386
Atomization enthalpy at 298.15 K (kcal/mol): -2088.378817414
Atomization free energy at 298.15 K (kcal/mol): -1921.4545208151