Molecule SMILES: OCCC1CCCC1=O
Rotational constants A, B, C (GHz): 3.27264, 0.92368, 0.75944
Dipole moment mu (Debye): 3.0107
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1515.2459
Zero-point vibrational energy (Hartree): 0.182497
Internal energy at 0 K (Hartree): -424.260682
Internal energy at 298.15 K (Hartree): -424.251213
Enthalpy at 298.15 K (Hartree): -424.250269
Free energy at 298.15 K (Hartree): -424.295736
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -2008.558417596
Atomization energy at 298.15 K (kcal/mol): -2021.280535062
Atomization enthalpy at 298.15 K (kcal/mol): -2033.13543509
Atomization free energy at 298.15 K (kcal/mol): -1867.673234461