Molecule SMILES: CCCC1=CCC(O)C1
Rotational constants A, B, C (GHz): 4.04077, 0.75207, 0.70408
Dipole moment mu (Debye): 1.7411
Isotropic polarizability alpha (Bohr^3): 88.97
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1720.9816
Zero-point vibrational energy (Hartree): 0.205703
Internal energy at 0 K (Hartree): -388.313712
Internal energy at 298.15 K (Hartree): -388.303892
Enthalpy at 298.15 K (Hartree): -388.302948
Free energy at 298.15 K (Hartree): -388.348992
Heat capacity at 298.15 K (cal/mol K): 36.802
Atomization energy at 0 K (kcal/mol): -2178.1684527151
Atomization energy at 298.15 K (kcal/mol): -2192.4480475191
Atomization enthalpy at 298.15 K (kcal/mol): -2205.488939557
Atomization free energy at 298.15 K (kcal/mol): -2024.3101485141