Molecule SMILES: CC1(C)C2C=CCC12O
Rotational constants A, B, C (GHz): 2.36203, 1.66231, 1.32937
Dipole moment mu (Debye): 1.1449
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1079.3028
Zero-point vibrational energy (Hartree): 0.181477
Internal energy at 0 K (Hartree): -387.091368
Internal energy at 298.15 K (Hartree): -387.082387
Enthalpy at 298.15 K (Hartree): -387.081442
Free energy at 298.15 K (Hartree): -387.123964
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -2038.9882115331
Atomization energy at 298.15 K (kcal/mol): -2052.0171809001
Atomization enthalpy at 298.15 K (kcal/mol): -2063.871453419
Atomization free energy at 298.15 K (kcal/mol): -1896.8166349481