Molecule SMILES: CC12CCOC1(C)C2O
Rotational constants A, B, C (GHz): 2.18415, 1.60832, 1.33851
Dipole moment mu (Debye): 0.2892
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1098.4221
Zero-point vibrational energy (Hartree): 0.181305
Internal energy at 0 K (Hartree): -424.219334
Internal energy at 298.15 K (Hartree): -424.20989
Enthalpy at 298.15 K (Hartree): -424.208946
Free energy at 298.15 K (Hartree): -424.252737
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -1982.6121754641
Atomization energy at 298.15 K (kcal/mol): -1995.349980655
Atomization enthalpy at 298.15 K (kcal/mol): -2007.2048806831
Atomization free energy at 298.15 K (kcal/mol): -1840.6909749701