Molecule SMILES: C#CCCC1CO1
Rotational constants A, B, C (GHz): 10.98443, 1.10748, 1.07652
Dipole moment mu (Debye): 1.7247
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1061.672
Zero-point vibrational energy (Hartree): 0.123299
Internal energy at 0 K (Hartree): -308.461475
Internal energy at 298.15 K (Hartree): -308.453901
Enthalpy at 298.15 K (Hartree): -308.452956
Free energy at 298.15 K (Hartree): -308.49365
Heat capacity at 298.15 K (cal/mol K): 26.76
Atomization energy at 0 K (kcal/mol): -1452.10602672
Atomization energy at 298.15 K (kcal/mol): -1460.685329768
Atomization enthalpy at 298.15 K (kcal/mol): -1468.982881275
Atomization free energy at 298.15 K (kcal/mol): -1354.6664292