Molecule SMILES: CC1CC2NC2(C1)C#N
Rotational constants A, B, C (GHz): 3.40552, 1.14736, 0.98647
Dipole moment mu (Debye): 3.4651
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1243.4111
Zero-point vibrational energy (Hartree): 0.161
Internal energy at 0 K (Hartree): -382.079572
Internal energy at 298.15 K (Hartree): -382.07127
Enthalpy at 298.15 K (Hartree): -382.070326
Free energy at 298.15 K (Hartree): -382.112616
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1871.053625444
Atomization energy at 298.15 K (kcal/mol): -1882.7309404251
Atomization enthalpy at 298.15 K (kcal/mol): -1893.399848443
Atomization free energy at 298.15 K (kcal/mol): -1742.173944497