Molecule SMILES: CC12CC1C(O)COC2
Rotational constants A, B, C (GHz): 2.60995, 1.49264, 1.15606
Dipole moment mu (Debye): 2.0352
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1138.5346
Zero-point vibrational energy (Hartree): 0.183416
Internal energy at 0 K (Hartree): -424.219228
Internal energy at 298.15 K (Hartree): -424.210558
Enthalpy at 298.15 K (Hartree): -424.209614
Free energy at 298.15 K (Hartree): -424.252071
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -1982.5456595101
Atomization energy at 298.15 K (kcal/mol): -1995.7691566671
Atomization enthalpy at 298.15 K (kcal/mol): -2007.624056695
Atomization free energy at 298.15 K (kcal/mol): -1840.2730539761