Molecule SMILES: CCC1COCC1O
Rotational constants A, B, C (GHz): 3.30579, 1.54529, 1.21169
Dipole moment mu (Debye): 1.7011
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1061.5706
Zero-point vibrational energy (Hartree): 0.177104
Internal energy at 0 K (Hartree): -386.144195
Internal energy at 298.15 K (Hartree): -386.135415
Enthalpy at 298.15 K (Hartree): -386.134471
Free energy at 298.15 K (Hartree): -386.177788
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1839.3098276611
Atomization energy at 298.15 K (kcal/mol): -1851.5751185751
Atomization enthalpy at 298.15 K (kcal/mol): -1862.837650107
Atomization free energy at 298.15 K (kcal/mol): -1706.6349722821