Molecule SMILES: CCCCCOC=O
Rotational constants A, B, C (GHz): 9.4164, 0.56773, 0.5578
Dipole moment mu (Debye): 4.2598
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1980.8801
Zero-point vibrational energy (Hartree): 0.175171
Internal energy at 0 K (Hartree): -386.173369
Internal energy at 298.15 K (Hartree): -386.163493
Enthalpy at 298.15 K (Hartree): -386.162549
Free energy at 298.15 K (Hartree): -386.209771
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1857.616775227
Atomization energy at 298.15 K (kcal/mol): -1869.1943162771
Atomization enthalpy at 298.15 K (kcal/mol): -1880.456847809
Atomization free energy at 298.15 K (kcal/mol): -1726.704592629