Molecule SMILES: N#CC#CC#CC1CO1
Rotational constants A, B, C (GHz): 15.28294, 0.44712, 0.44681
Dipole moment mu (Debye): 5.3785
Isotropic polarizability alpha (Bohr^3): 100.38
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 2251.2195
Zero-point vibrational energy (Hartree): 0.076743
Internal energy at 0 K (Hartree): -398.284391
Internal energy at 298.15 K (Hartree): -398.276068
Enthalpy at 298.15 K (Hartree): -398.275124
Free energy at 298.15 K (Hartree): -398.318526
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1385.3691895521
Atomization energy at 298.15 K (kcal/mol): -1390.8134576361
Atomization enthalpy at 298.15 K (kcal/mol): -1397.331393619
Atomization free energy at 298.15 K (kcal/mol): -1304.0245703731