Molecule SMILES: CC1C2C=CC(=O)C12O
Rotational constants A, B, C (GHz): 2.13394, 1.79228, 1.45938
Dipole moment mu (Debye): 2.9412
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 992.9048
Zero-point vibrational energy (Hartree): 0.135388
Internal energy at 0 K (Hartree): -421.84094
Internal energy at 298.15 K (Hartree): -421.832779
Enthalpy at 298.15 K (Hartree): -421.831835
Free energy at 298.15 K (Hartree): -421.873247
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1745.8517747461
Atomization energy at 298.15 K (kcal/mol): -1755.8404630081
Atomization enthalpy at 298.15 K (kcal/mol): -1765.3233790161
Atomization free energy at 298.15 K (kcal/mol): -1629.9847479321