Molecule SMILES: O=COC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.14793, 1.03077, 0.91256
Dipole moment mu (Debye): 4.2526
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1264.2791
Zero-point vibrational energy (Hartree): 0.136316
Internal energy at 0 K (Hartree): -421.840028
Internal energy at 298.15 K (Hartree): -421.832233
Enthalpy at 298.15 K (Hartree): -421.831289
Free energy at 298.15 K (Hartree): -421.873497
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1745.2794865381
Atomization energy at 298.15 K (kcal/mol): -1755.497843094
Atomization enthalpy at 298.15 K (kcal/mol): -1764.980759102
Atomization free energy at 298.15 K (kcal/mol): -1630.141625182