Molecule SMILES: CC12CC1OCCCO2
Rotational constants A, B, C (GHz): 2.46162, 1.6617, 1.22472
Dipole moment mu (Debye): 1.8189
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1102.2743
Zero-point vibrational energy (Hartree): 0.183043
Internal energy at 0 K (Hartree): -424.209408
Internal energy at 298.15 K (Hartree): -424.201104
Enthalpy at 298.15 K (Hartree): -424.20016
Free energy at 298.15 K (Hartree): -424.241667
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1976.3835211301
Atomization energy at 298.15 K (kcal/mol): -1989.836686581
Atomization enthalpy at 298.15 K (kcal/mol): -2001.691586609
Atomization free energy at 298.15 K (kcal/mol): -1833.74445034