Molecule SMILES: CC12CC(C=C1)C2C=O
Rotational constants A, B, C (GHz): 2.41604, 1.52843, 1.26295
Dipole moment mu (Debye): 2.9594
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1083.6449
Zero-point vibrational energy (Hartree): 0.158768
Internal energy at 0 K (Hartree): -385.867671
Internal energy at 298.15 K (Hartree): -385.859521
Enthalpy at 298.15 K (Hartree): -385.858577
Free energy at 298.15 K (Hartree): -385.900497
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1898.958950674
Atomization energy at 298.15 K (kcal/mol): -1910.7322745321
Atomization enthalpy at 298.15 K (kcal/mol): -1921.40118255
Atomization free energy at 298.15 K (kcal/mol): -1770.302662931