Molecule SMILES: O=CCCCC1CO1
Rotational constants A, B, C (GHz): 8.76623, 0.66783, 0.65014
Dipole moment mu (Debye): 2.9657
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1662.0002
Zero-point vibrational energy (Hartree): 0.151609
Internal energy at 0 K (Hartree): -384.927639
Internal energy at 298.15 K (Hartree): -384.918715
Enthalpy at 298.15 K (Hartree): -384.917771
Free energy at 298.15 K (Hartree): -384.962793
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1703.7616085711
Atomization energy at 298.15 K (kcal/mol): -1714.159432701
Atomization enthalpy at 298.15 K (kcal/mol): -1724.235972223
Atomization free energy at 298.15 K (kcal/mol): -1585.437256513