Molecule SMILES: CC12CC3CC1C2(O)C3
Rotational constants A, B, C (GHz): 2.40274, 1.88281, 1.48958
Dipole moment mu (Debye): 1.2759
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 999.6577
Zero-point vibrational energy (Hartree): 0.184543
Internal energy at 0 K (Hartree): -387.108113
Internal energy at 298.15 K (Hartree): -387.100316
Enthalpy at 298.15 K (Hartree): -387.099372
Free energy at 298.15 K (Hartree): -387.139607
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -2049.4958497381
Atomization energy at 298.15 K (kcal/mol): -2063.2677897611
Atomization enthalpy at 298.15 K (kcal/mol): -2075.122689789
Atomization free energy at 298.15 K (kcal/mol): -1906.6327582351