Molecule SMILES: CCCCC(O)C(C)C
Rotational constants A, B, C (GHz): 3.74381, 0.59374, 0.56892
Dipole moment mu (Debye): 1.4323
Isotropic polarizability alpha (Bohr^3): 93.28
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 2156.992
Zero-point vibrational energy (Hartree): 0.249398
Internal energy at 0 K (Hartree): -390.709261
Internal energy at 298.15 K (Hartree): -390.69708
Enthalpy at 298.15 K (Hartree): -390.696136
Free energy at 298.15 K (Hartree): -390.74714
Heat capacity at 298.15 K (cal/mol K): 44.095
Atomization energy at 0 K (kcal/mol): -2425.6937703281
Atomization energy at 298.15 K (kcal/mol): -2442.0460273591
Atomization enthalpy at 298.15 K (kcal/mol): -2457.458903417
Atomization free energy at 298.15 K (kcal/mol): -2246.7244384741