Molecule SMILES: NC(C#N)C1CCC=C1
Rotational constants A, B, C (GHz): 2.4128, 1.40581, 1.18109
Dipole moment mu (Debye): 4.3078
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1137.2996
Zero-point vibrational energy (Hartree): 0.160896
Internal energy at 0 K (Hartree): -382.087054
Internal energy at 298.15 K (Hartree): -382.078186
Enthalpy at 298.15 K (Hartree): -382.077242
Free energy at 298.15 K (Hartree): -382.121027
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1875.748647782
Atomization energy at 298.15 K (kcal/mol): -1887.070792669
Atomization enthalpy at 298.15 K (kcal/mol): -1897.739700687
Atomization free energy at 298.15 K (kcal/mol): -1747.451922696