Molecule SMILES: CC1(O)CCCC=C1
Rotational constants A, B, C (GHz): 3.25755, 1.76568, 1.52128
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 946.0208
Zero-point vibrational energy (Hartree): 0.177383
Internal energy at 0 K (Hartree): -349.028803
Internal energy at 298.15 K (Hartree): -349.020581
Enthalpy at 298.15 K (Hartree): -349.019637
Free energy at 298.15 K (Hartree): -349.060783
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1903.576161896
Atomization energy at 298.15 K (kcal/mol): -1916.192230341
Atomization enthalpy at 298.15 K (kcal/mol): -1927.454761873
Atomization free energy at 298.15 K (kcal/mol): -1770.145158172