Molecule SMILES: CC1(CO)CCCC=C1
Rotational constants A, B, C (GHz): 2.87238, 1.17468, 1.04681
Dipole moment mu (Debye): 1.4312
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1279.6321
Zero-point vibrational energy (Hartree): 0.206561
Internal energy at 0 K (Hartree): -388.30888
Internal energy at 298.15 K (Hartree): -388.29946
Enthalpy at 298.15 K (Hartree): -388.298516
Free energy at 298.15 K (Hartree): -388.342471
Heat capacity at 298.15 K (cal/mol K): 36.735
Atomization energy at 0 K (kcal/mol): -2175.136329227
Atomization energy at 298.15 K (kcal/mol): -2189.666927631
Atomization enthalpy at 298.15 K (kcal/mol): -2202.707819669
Atomization free energy at 298.15 K (kcal/mol): -2020.218162325