Molecule SMILES: CCC1(O)CC1COC
Rotational constants A, B, C (GHz): 3.35545, 0.75587, 0.69008
Dipole moment mu (Debye): 1.7459
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1753.3424
Zero-point vibrational energy (Hartree): 0.202675
Internal energy at 0 K (Hartree): -425.400796
Internal energy at 298.15 K (Hartree): -425.389796
Enthalpy at 298.15 K (Hartree): -425.388852
Free energy at 298.15 K (Hartree): -425.437406
Heat capacity at 298.15 K (cal/mol K): 39.607
Atomization energy at 0 K (kcal/mol): -2096.1385937081
Atomization energy at 298.15 K (kcal/mol): -2109.677100383
Atomization enthalpy at 298.15 K (kcal/mol): -2122.717992421
Atomization free energy at 298.15 K (kcal/mol): -1942.858852805