Molecule SMILES: N#CCN1CC1C1CC1
Rotational constants A, B, C (GHz): 2.36614, 1.44471, 1.07009
Dipole moment mu (Debye): 2.5674
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1170.3085
Zero-point vibrational energy (Hartree): 0.159281
Internal energy at 0 K (Hartree): -382.029344
Internal energy at 298.15 K (Hartree): -382.020457
Enthalpy at 298.15 K (Hartree): -382.019513
Free energy at 298.15 K (Hartree): -382.06376
Heat capacity at 298.15 K (cal/mol K): 32.679
Atomization energy at 0 K (kcal/mol): -1839.535103392
Atomization energy at 298.15 K (kcal/mol): -1850.845325608
Atomization enthalpy at 298.15 K (kcal/mol): -1861.514233626
Atomization free energy at 298.15 K (kcal/mol): -1711.516364793