Molecule SMILES: CCC1OCC1=O
Rotational constants A, B, C (GHz): 4.91641, 1.93882, 1.49606
Dipole moment mu (Debye): 1.0904
Isotropic polarizability alpha (Bohr^3): 58.11
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 819.2454
Zero-point vibrational energy (Hartree): 0.123526
Internal energy at 0 K (Hartree): -345.654016
Internal energy at 298.15 K (Hartree): -345.646719
Enthalpy at 298.15 K (Hartree): -345.645775
Free energy at 298.15 K (Hartree): -345.685744
Heat capacity at 298.15 K (cal/mol K): 25.585
Atomization energy at 0 K (kcal/mol): -1436.2513843261
Atomization energy at 298.15 K (kcal/mol): -1445.0038798581
Atomization enthalpy at 298.15 K (kcal/mol): -1453.302058874
Atomization free energy at 298.15 K (kcal/mol): -1338.275266611