Molecule SMILES: CC1CC2OC1(C)C2O
Rotational constants A, B, C (GHz): 2.18082, 1.69253, 1.44591
Dipole moment mu (Debye): 1.7334
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1057.9358
Zero-point vibrational energy (Hartree): 0.182126
Internal energy at 0 K (Hartree): -424.219184
Internal energy at 298.15 K (Hartree): -424.21032
Enthalpy at 298.15 K (Hartree): -424.209376
Free energy at 298.15 K (Hartree): -424.251908
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1982.5180491141
Atomization energy at 298.15 K (kcal/mol): -1995.6198095251
Atomization enthalpy at 298.15 K (kcal/mol): -2007.4747095531
Atomization free energy at 298.15 K (kcal/mol): -1840.170770009