Molecule SMILES: CC12CCOC1CC2O
Rotational constants A, B, C (GHz): 2.08029, 1.65015, 1.47665
Dipole moment mu (Debye): 0.3895
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1057.7594
Zero-point vibrational energy (Hartree): 0.18302
Internal energy at 0 K (Hartree): -424.223929
Internal energy at 298.15 K (Hartree): -424.215314
Enthalpy at 298.15 K (Hartree): -424.214369
Free energy at 298.15 K (Hartree): -424.257003
Heat capacity at 298.15 K (cal/mol K): 33.795
Atomization energy at 0 K (kcal/mol): -1985.4955793191
Atomization energy at 298.15 K (kcal/mol): -1998.753589471
Atomization enthalpy at 298.15 K (kcal/mol): -2010.60786199
Atomization free energy at 298.15 K (kcal/mol): -1843.367928364