Molecule SMILES: CC1C2C3C(C2O)C13C
Rotational constants A, B, C (GHz): 2.56393, 1.53861, 1.18293
Dipole moment mu (Debye): 1.9171
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1133.5084
Zero-point vibrational energy (Hartree): 0.181995
Internal energy at 0 K (Hartree): -387.044257
Internal energy at 298.15 K (Hartree): -387.035554
Enthalpy at 298.15 K (Hartree): -387.03461
Free energy at 298.15 K (Hartree): -387.076858
Heat capacity at 298.15 K (cal/mol K): 34.567
Atomization energy at 0 K (kcal/mol): -2009.4256350341
Atomization energy at 298.15 K (kcal/mol): -2022.6290519031
Atomization enthalpy at 298.15 K (kcal/mol): -2034.483951931
Atomization free energy at 298.15 K (kcal/mol): -1867.2571959941