Molecule SMILES: OC12COC1CCC2
Rotational constants A, B, C (GHz): 2.84771, 2.33168, 1.68731
Dipole moment mu (Debye): 2.4586
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 834.1746
Zero-point vibrational energy (Hartree): 0.154954
Internal energy at 0 K (Hartree): -384.932139
Internal energy at 298.15 K (Hartree): -384.924915
Enthalpy at 298.15 K (Hartree): -384.92397
Free energy at 298.15 K (Hartree): -384.963448
Heat capacity at 298.15 K (cal/mol K): 28.19
Atomization energy at 0 K (kcal/mol): -1706.5853990711
Atomization energy at 298.15 K (kcal/mol): -1718.049988501
Atomization enthalpy at 298.15 K (kcal/mol): -1728.125900514
Atomization free energy at 298.15 K (kcal/mol): -1585.848274908