Molecule SMILES: CC12CC(O1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.66656, 1.46424, 1.24605
Dipole moment mu (Debye): 3.8155
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1019.4429
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -421.83418
Internal energy at 298.15 K (Hartree): -421.826731
Enthalpy at 298.15 K (Hartree): -421.825787
Free energy at 298.15 K (Hartree): -421.865723
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1741.6098139061
Atomization energy at 298.15 K (kcal/mol): -1752.045288576
Atomization enthalpy at 298.15 K (kcal/mol): -1761.528204584
Atomization free energy at 298.15 K (kcal/mol): -1625.263370216