Molecule SMILES: N#CCC1CC(O1)C#N
Rotational constants A, B, C (GHz): 4.98754, 0.80203, 0.73275
Dipole moment mu (Debye): 5.6948
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2991
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1457.4703
Zero-point vibrational energy (Hartree): 0.11249
Internal energy at 0 K (Hartree): -416.810285
Internal energy at 298.15 K (Hartree): -416.801807
Enthalpy at 298.15 K (Hartree): -416.800863
Free energy at 298.15 K (Hartree): -416.844762
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1566.0829964261
Atomization energy at 298.15 K (kcal/mol): -1574.0950313381
Atomization enthalpy at 298.15 K (kcal/mol): -1582.391955336
Atomization free energy at 298.15 K (kcal/mol): -1464.588435748