Molecule SMILES: CCCCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.67376, 0.85185, 0.72072
Dipole moment mu (Debye): 2.103
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1653.7469
Zero-point vibrational energy (Hartree): 0.179562
Internal energy at 0 K (Hartree): -424.223961
Internal energy at 298.15 K (Hartree): -424.213703
Enthalpy at 298.15 K (Hartree): -424.212758
Free energy at 298.15 K (Hartree): -424.260219
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -1985.515659607
Atomization energy at 298.15 K (kcal/mol): -1997.7426724721
Atomization enthalpy at 298.15 K (kcal/mol): -2009.5969449911
Atomization free energy at 298.15 K (kcal/mol): -1845.3859973081