Molecule SMILES: CCC12COC1C2O
Rotational constants A, B, C (GHz): 3.28516, 1.64907, 1.40574
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 963.6702
Zero-point vibrational energy (Hartree): 0.153044
Internal energy at 0 K (Hartree): -384.891769
Internal energy at 298.15 K (Hartree): -384.883723
Enthalpy at 298.15 K (Hartree): -384.882779
Free energy at 298.15 K (Hartree): -384.924235
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1681.2528607411
Atomization energy at 298.15 K (kcal/mol): -1692.201637773
Atomization enthalpy at 298.15 K (kcal/mol): -1702.278177295
Atomization free energy at 298.15 K (kcal/mol): -1561.2417644911