Molecule SMILES: C1C=CCC12CC(=O)C2
Rotational constants A, B, C (GHz): 4.28353, 1.06566, 1.0218
Dipole moment mu (Debye): 2.9344
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1211.3445
Zero-point vibrational energy (Hartree): 0.159165
Internal energy at 0 K (Hartree): -385.911263
Internal energy at 298.15 K (Hartree): -385.903371
Enthalpy at 298.15 K (Hartree): -385.902427
Free energy at 298.15 K (Hartree): -385.944327
Heat capacity at 298.15 K (cal/mol K): 30.974
Atomization energy at 0 K (kcal/mol): -1926.3133230021
Atomization energy at 298.15 K (kcal/mol): -1938.248544182
Atomization enthalpy at 298.15 K (kcal/mol): -1948.9174522
Atomization free energy at 298.15 K (kcal/mol): -1797.806382401