Molecule SMILES: CC12CC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.77062, 2.54171, 1.90764
Dipole moment mu (Debye): 2.3627
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 778.5067
Zero-point vibrational energy (Hartree): 0.130482
Internal energy at 0 K (Hartree): -346.598499
Internal energy at 298.15 K (Hartree): -346.59154
Enthalpy at 298.15 K (Hartree): -346.590596
Free energy at 298.15 K (Hartree): -346.629324
Heat capacity at 298.15 K (cal/mol K): 27.111
Atomization energy at 0 K (kcal/mol): -1634.2417689881
Atomization energy at 298.15 K (kcal/mol): -1644.0961703241
Atomization enthalpy at 298.15 K (kcal/mol): -1652.986717836
Atomization free energy at 298.15 K (kcal/mol): -1526.8279159131