Molecule SMILES: CC12CCC1C2(O)CO
Rotational constants A, B, C (GHz): 2.54129, 1.35965, 1.1058
Dipole moment mu (Debye): 1.0235
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1195.5939
Zero-point vibrational energy (Hartree): 0.18106
Internal energy at 0 K (Hartree): -424.193085
Internal energy at 298.15 K (Hartree): -424.183349
Enthalpy at 298.15 K (Hartree): -424.182405
Free energy at 298.15 K (Hartree): -424.227325
Heat capacity at 298.15 K (cal/mol K): 36.65
Atomization energy at 0 K (kcal/mol): -1966.1406917231
Atomization energy at 298.15 K (kcal/mol): -1978.6952642861
Atomization enthalpy at 298.15 K (kcal/mol): -1990.5501643141
Atomization free energy at 298.15 K (kcal/mol): -1824.7447162621