Molecule SMILES: N#CCC#CCC1CO1
Rotational constants A, B, C (GHz): 6.07166, 0.53392, 0.52275
Dipole moment mu (Debye): 3.4544
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 2037.5717
Zero-point vibrational energy (Hartree): 0.122678
Internal energy at 0 K (Hartree): -400.705245
Internal energy at 298.15 K (Hartree): -400.695894
Enthalpy at 298.15 K (Hartree): -400.69495
Free energy at 298.15 K (Hartree): -400.741955
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1648.77362241
Atomization energy at 298.15 K (kcal/mol): -1657.1270222181
Atomization enthalpy at 298.15 K (kcal/mol): -1666.016942221
Atomization free energy at 298.15 K (kcal/mol): -1542.3029153621