Molecule SMILES: CCCCC(O)CC=O
Rotational constants A, B, C (GHz): 5.30616, 0.50434, 0.48235
Dipole moment mu (Debye): 3.3599
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 2306.3749
Zero-point vibrational energy (Hartree): 0.202278
Internal energy at 0 K (Hartree): -425.443466
Internal energy at 298.15 K (Hartree): -425.432051
Enthalpy at 298.15 K (Hartree): -425.431107
Free energy at 298.15 K (Hartree): -425.481531
Heat capacity at 298.15 K (cal/mol K): 39.707
Atomization energy at 0 K (kcal/mol): -2122.9144027381
Atomization energy at 298.15 K (kcal/mol): -2136.1924931781
Atomization enthalpy at 298.15 K (kcal/mol): -2149.233385216
Atomization free energy at 298.15 K (kcal/mol): -1970.5476874301