Molecule SMILES: CCC1OCC1C=O
Rotational constants A, B, C (GHz): 3.06817, 1.47388, 1.08588
Dipole moment mu (Debye): 1.3059
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1105.3954
Zero-point vibrational energy (Hartree): 0.15221
Internal energy at 0 K (Hartree): -384.931165
Internal energy at 298.15 K (Hartree): -384.92251
Enthalpy at 298.15 K (Hartree): -384.921565
Free energy at 298.15 K (Hartree): -384.965517
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1705.9742053051
Atomization energy at 298.15 K (kcal/mol): -1716.540829356
Atomization enthalpy at 298.15 K (kcal/mol): -1726.616741369
Atomization free energy at 298.15 K (kcal/mol): -1587.146591029