Molecule SMILES: CC12C3CC1(C)CC23O
Rotational constants A, B, C (GHz): 2.41241, 1.5753, 1.3799
Dipole moment mu (Debye): 0.9116
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1082.3126
Zero-point vibrational energy (Hartree): 0.181382
Internal energy at 0 K (Hartree): -387.050959
Internal energy at 298.15 K (Hartree): -387.042015
Enthalpy at 298.15 K (Hartree): -387.041071
Free energy at 298.15 K (Hartree): -387.083674
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -2013.631200352
Atomization energy at 298.15 K (kcal/mol): -2026.6833875521
Atomization enthalpy at 298.15 K (kcal/mol): -2038.53828758
Atomization free energy at 298.15 K (kcal/mol): -1871.534297338