Molecule SMILES: NC(C#N)C12CC1CC2
Rotational constants A, B, C (GHz): 2.82558, 1.29717, 1.04533
Dipole moment mu (Debye): 4.4908
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1188.4343
Zero-point vibrational energy (Hartree): 0.160382
Internal energy at 0 K (Hartree): -382.045946
Internal energy at 298.15 K (Hartree): -382.037202
Enthalpy at 298.15 K (Hartree): -382.036257
Free energy at 298.15 K (Hartree): -382.079563
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1849.95300781
Atomization energy at 298.15 K (kcal/mol): -1861.352963813
Atomization enthalpy at 298.15 K (kcal/mol): -1872.021244322
Atomization free energy at 298.15 K (kcal/mol): -1721.43288952