Molecule SMILES: CCCC1(O)CCC=C1
Rotational constants A, B, C (GHz): 3.40782, 0.8994, 0.87853
Dipole moment mu (Debye): 1.5671
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1499.3839
Zero-point vibrational energy (Hartree): 0.205215
Internal energy at 0 K (Hartree): -388.311599
Internal energy at 298.15 K (Hartree): -388.301687
Enthalpy at 298.15 K (Hartree): -388.300743
Free energy at 298.15 K (Hartree): -388.34675
Heat capacity at 298.15 K (cal/mol K): 37.355
Atomization energy at 0 K (kcal/mol): -2176.8425261981
Atomization energy at 298.15 K (kcal/mol): -2191.0643901741
Atomization enthalpy at 298.15 K (kcal/mol): -2204.105282212
Atomization free energy at 298.15 K (kcal/mol): -2022.903273336