Molecule SMILES: N#CCC#CC1CO1
Rotational constants A, B, C (GHz): 6.48014, 0.79563, 0.73933
Dipole moment mu (Debye): 2.5946
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1436.0782
Zero-point vibrational energy (Hartree): 0.094285
Internal energy at 0 K (Hartree): -361.413852
Internal energy at 298.15 K (Hartree): -361.405815
Enthalpy at 298.15 K (Hartree): -361.404871
Free energy at 298.15 K (Hartree): -361.448346
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1370.112563235
Atomization energy at 298.15 K (kcal/mol): -1376.6242241281
Atomization enthalpy at 298.15 K (kcal/mol): -1383.735783625
Atomization free energy at 298.15 K (kcal/mol): -1284.74937642