Molecule SMILES: OCCC1CCC1=O
Rotational constants A, B, C (GHz): 4.05429, 1.16645, 0.95815
Dipole moment mu (Debye): 1.9338
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1205.7537
Zero-point vibrational energy (Hartree): 0.152477
Internal energy at 0 K (Hartree): -384.944613
Internal energy at 298.15 K (Hartree): -384.935908
Enthalpy at 298.15 K (Hartree): -384.934964
Free energy at 298.15 K (Hartree): -384.978578
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1714.4129463371
Atomization energy at 298.15 K (kcal/mol): -1724.9481949381
Atomization enthalpy at 298.15 K (kcal/mol): -1735.02473446
Atomization free energy at 298.15 K (kcal/mol): -1595.342486078