Molecule SMILES: CC1(CO1)C1(O)COC1
Rotational constants A, B, C (GHz): 2.53702, 1.44024, 1.26543
Dipole moment mu (Debye): 2.0448
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1087.422
Zero-point vibrational energy (Hartree): 0.156652
Internal energy at 0 K (Hartree): -460.114181
Internal energy at 298.15 K (Hartree): -460.104951
Enthalpy at 298.15 K (Hartree): -460.104007
Free energy at 298.15 K (Hartree): -460.148395
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1780.2944887381
Atomization energy at 298.15 K (kcal/mol): -1791.3888478581
Atomization enthalpy at 298.15 K (kcal/mol): -1802.0577558761
Atomization free energy at 298.15 K (kcal/mol): -1651.997136143