Molecule SMILES: CC1=CCCC1O
Rotational constants A, B, C (GHz): 3.50196, 2.76747, 1.77536
Dipole moment mu (Debye): 1.4717
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 756.0014
Zero-point vibrational energy (Hartree): 0.148871
Internal energy at 0 K (Hartree): -309.737802
Internal energy at 298.15 K (Hartree): -309.730478
Enthalpy at 298.15 K (Hartree): -309.729534
Free energy at 298.15 K (Hartree): -309.769031
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1625.161086249
Atomization energy at 298.15 K (kcal/mol): -1635.6743720351
Atomization enthalpy at 298.15 K (kcal/mol): -1645.158543061
Atomization free energy at 298.15 K (kcal/mol): -1513.756903443