Molecule SMILES: CC1C2CC1C(C2)C=O
Rotational constants A, B, C (GHz): 3.76744, 1.04625, 0.99296
Dipole moment mu (Debye): 3.1772
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1284.1281
Zero-point vibrational energy (Hartree): 0.183663
Internal energy at 0 K (Hartree): -387.092678
Internal energy at 298.15 K (Hartree): -387.084374
Enthalpy at 298.15 K (Hartree): -387.08343
Free energy at 298.15 K (Hartree): -387.125728
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -2039.810248323
Atomization energy at 298.15 K (kcal/mol): -2053.2640412831
Atomization enthalpy at 298.15 K (kcal/mol): -2065.118941311
Atomization free energy at 298.15 K (kcal/mol): -1897.9235608241