Molecule SMILES: CC1COCCC1O
Rotational constants A, B, C (GHz): 2.85394, 1.99718, 1.43925
Dipole moment mu (Debye): 1.9723
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 942.8043
Zero-point vibrational energy (Hartree): 0.178303
Internal energy at 0 K (Hartree): -386.151437
Internal energy at 298.15 K (Hartree): -386.143354
Enthalpy at 298.15 K (Hartree): -386.14241
Free energy at 298.15 K (Hartree): -386.1833
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1843.854247839
Atomization energy at 298.15 K (kcal/mol): -1856.556912526
Atomization enthalpy at 298.15 K (kcal/mol): -1867.819444058
Atomization free energy at 298.15 K (kcal/mol): -1710.09380189