Molecule SMILES: CCC12COC1COC2
Rotational constants A, B, C (GHz): 2.45291, 1.50612, 1.14603
Dipole moment mu (Debye): 1.7649
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1156.4005
Zero-point vibrational energy (Hartree): 0.183526
Internal energy at 0 K (Hartree): -424.211662
Internal energy at 298.15 K (Hartree): -424.203112
Enthalpy at 298.15 K (Hartree): -424.202168
Free energy at 298.15 K (Hartree): -424.245008
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1977.7979264161
Atomization energy at 298.15 K (kcal/mol): -1991.096724653
Atomization enthalpy at 298.15 K (kcal/mol): -2002.951624681
Atomization free energy at 298.15 K (kcal/mol): -1835.840957909