Molecule SMILES: CC12C3CC1(CO)CC23
Rotational constants A, B, C (GHz): 2.72265, 1.3804, 1.22395
Dipole moment mu (Debye): 1.7109
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1138.7806
Zero-point vibrational energy (Hartree): 0.182418
Internal energy at 0 K (Hartree): -387.040632
Internal energy at 298.15 K (Hartree): -387.031852
Enthalpy at 298.15 K (Hartree): -387.030907
Free energy at 298.15 K (Hartree): -387.073854
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -2007.1509149091
Atomization energy at 298.15 K (kcal/mol): -2020.3060135851
Atomization enthalpy at 298.15 K (kcal/mol): -2032.160286104
Atomization free energy at 298.15 K (kcal/mol): -1865.3721589581