Molecule SMILES: CC12CC1CC(CO)O2
Rotational constants A, B, C (GHz): 2.85651, 1.24354, 1.05928
Dipole moment mu (Debye): 2.6442
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1230.0328
Zero-point vibrational energy (Hartree): 0.182567
Internal energy at 0 K (Hartree): -424.220091
Internal energy at 298.15 K (Hartree): -424.211206
Enthalpy at 298.15 K (Hartree): -424.210261
Free energy at 298.15 K (Hartree): -424.253664
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1983.0871997771
Atomization energy at 298.15 K (kcal/mol): -1996.1757824991
Atomization enthalpy at 298.15 K (kcal/mol): -2008.030055018
Atomization free energy at 298.15 K (kcal/mol): -1841.2726758131