Molecule SMILES: COC1C2C3C2C1C3O
Rotational constants A, B, C (GHz): 2.95349, 1.38613, 1.12504
Dipole moment mu (Debye): 2.122
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1132.0205
Zero-point vibrational energy (Hartree): 0.159106
Internal energy at 0 K (Hartree): -422.95731
Internal energy at 298.15 K (Hartree): -422.949167
Enthalpy at 298.15 K (Hartree): -422.948223
Free energy at 298.15 K (Hartree): -422.990124
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1818.5323771621
Atomization energy at 298.15 K (kcal/mol): -1830.3094660741
Atomization enthalpy at 298.15 K (kcal/mol): -1840.978374092
Atomization free energy at 298.15 K (kcal/mol): -1689.612535639