Molecule SMILES: N#CCC1CC1C#N
Rotational constants A, B, C (GHz): 4.64951, 1.15765, 1.00757
Dipole moment mu (Debye): 3.5449
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.3088
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1099.8856
Zero-point vibrational energy (Hartree): 0.107633
Internal energy at 0 K (Hartree): -341.602497
Internal energy at 298.15 K (Hartree): -341.594815
Enthalpy at 298.15 K (Hartree): -341.593871
Free energy at 298.15 K (Hartree): -341.635267
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1476.218060045
Atomization energy at 298.15 K (kcal/mol): -1483.841039377
Atomization enthalpy at 298.15 K (kcal/mol): -1491.545594879
Atomization free energy at 298.15 K (kcal/mol): -1383.035483581