Molecule SMILES: COC(C)C1COC1C
Rotational constants A, B, C (GHz): 2.31326, 1.24108, 1.00993
Dipole moment mu (Debye): 2.9112
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1326.4056
Zero-point vibrational energy (Hartree): 0.203566
Internal energy at 0 K (Hartree): -425.40143
Internal energy at 298.15 K (Hartree): -425.390885
Enthalpy at 298.15 K (Hartree): -425.389941
Free energy at 298.15 K (Hartree): -425.43759
Heat capacity at 298.15 K (cal/mol K): 37.784
Atomization energy at 0 K (kcal/mol): -2096.5364344141
Atomization energy at 298.15 K (kcal/mol): -2110.3604576841
Atomization enthalpy at 298.15 K (kcal/mol): -2123.4013497221
Atomization free energy at 298.15 K (kcal/mol): -1942.9743144611