Molecule SMILES: C1CC1C#CCCC=O
Rotational constants A, B, C (GHz): 8.92644, 0.44517, 0.44395
Dipole moment mu (Debye): 3.0003
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 2420.9283
Zero-point vibrational energy (Hartree): 0.156964
Internal energy at 0 K (Hartree): -385.860806
Internal energy at 298.15 K (Hartree): -385.85072
Enthalpy at 298.15 K (Hartree): -385.849776
Free energy at 298.15 K (Hartree): -385.899207
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1894.6511013891
Atomization energy at 298.15 K (kcal/mol): -1905.2095678231
Atomization enthalpy at 298.15 K (kcal/mol): -1915.878475841
Atomization free energy at 298.15 K (kcal/mol): -1769.493176321