Molecule SMILES: O=CCCC#CC1CO1
Rotational constants A, B, C (GHz): 8.91367, 0.44868, 0.44292
Dipole moment mu (Debye): 2.3037
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 2352.3916
Zero-point vibrational energy (Hartree): 0.132819
Internal energy at 0 K (Hartree): -421.778191
Internal energy at 298.15 K (Hartree): -421.768343
Enthalpy at 298.15 K (Hartree): -421.767399
Free energy at 298.15 K (Hartree): -421.816596
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1706.4762125051
Atomization energy at 298.15 K (kcal/mol): -1715.4062930841
Atomization enthalpy at 298.15 K (kcal/mol): -1724.889209092
Atomization free energy at 298.15 K (kcal/mol): -1594.4357355731