Molecule SMILES: CC12CC3(O)C1CC23
Rotational constants A, B, C (GHz): 3.81471, 2.05808, 1.62711
Dipole moment mu (Debye): 1.41
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 842.1383
Zero-point vibrational energy (Hartree): 0.153309
Internal energy at 0 K (Hartree): -347.736817
Internal energy at 298.15 K (Hartree): -347.729573
Enthalpy at 298.15 K (Hartree): -347.728629
Free energy at 298.15 K (Hartree): -347.767552
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1720.694938936
Atomization energy at 298.15 K (kcal/mol): -1732.1476056951
Atomization enthalpy at 298.15 K (kcal/mol): -1742.224145217
Atomization free energy at 298.15 K (kcal/mol): -1599.8536482791