Molecule SMILES: CC1C2C(CC12C)C=O
Rotational constants A, B, C (GHz): 2.62734, 1.14832, 0.93903
Dipole moment mu (Debye): 3.247
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1332.5823
Zero-point vibrational energy (Hartree): 0.18087
Internal energy at 0 K (Hartree): -387.079776
Internal energy at 298.15 K (Hartree): -387.070349
Enthalpy at 298.15 K (Hartree): -387.069405
Free energy at 298.15 K (Hartree): -387.114045
Heat capacity at 298.15 K (cal/mol K): 35.195
Atomization energy at 0 K (kcal/mol): -2031.714127205
Atomization energy at 298.15 K (kcal/mol): -2044.4632275581
Atomization enthalpy at 298.15 K (kcal/mol): -2056.318127586
Atomization free energy at 298.15 K (kcal/mol): -1890.592373177