Molecule SMILES: CCC1OC1C(=O)CC
Rotational constants A, B, C (GHz): 2.57516, 0.95477, 0.85769
Dipole moment mu (Debye): 1.8235
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1499.9596
Zero-point vibrational energy (Hartree): 0.179204
Internal energy at 0 K (Hartree): -424.23333
Internal energy at 298.15 K (Hartree): -424.222838
Enthalpy at 298.15 K (Hartree): -424.221894
Free energy at 298.15 K (Hartree): -424.270176
Heat capacity at 298.15 K (cal/mol K): 36.896
Atomization energy at 0 K (kcal/mol): -1991.3947914281
Atomization energy at 298.15 K (kcal/mol): -2003.4749671871
Atomization enthalpy at 298.15 K (kcal/mol): -2015.329867215
Atomization free energy at 298.15 K (kcal/mol): -1851.634104421