Molecule SMILES: CCC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.98308, 1.36408, 1.19745
Dipole moment mu (Debye): 1.8103
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1070.4361
Zero-point vibrational energy (Hartree): 0.152499
Internal energy at 0 K (Hartree): -384.896849
Internal energy at 298.15 K (Hartree): -384.888545
Enthalpy at 298.15 K (Hartree): -384.887601
Free energy at 298.15 K (Hartree): -384.930146
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1684.440606461
Atomization energy at 298.15 K (kcal/mol): -1695.227486171
Atomization enthalpy at 298.15 K (kcal/mol): -1705.304025693
Atomization free energy at 298.15 K (kcal/mol): -1564.95097019