Molecule SMILES: CC12CC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.99077, 2.62982, 1.81032
Dipole moment mu (Debye): 3.3394
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 772.2076
Zero-point vibrational energy (Hartree): 0.130557
Internal energy at 0 K (Hartree): -346.581078
Internal energy at 298.15 K (Hartree): -346.574276
Enthalpy at 298.15 K (Hartree): -346.573332
Free energy at 298.15 K (Hartree): -346.611757
Heat capacity at 298.15 K (cal/mol K): 26.568
Atomization energy at 0 K (kcal/mol): -1623.309934699
Atomization energy at 298.15 K (kcal/mol): -1633.2628549481
Atomization enthalpy at 298.15 K (kcal/mol): -1642.15340246
Atomization free energy at 298.15 K (kcal/mol): -1515.8044653101