Molecule SMILES: NC1(C#N)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.26558, 1.5394, 1.33559
Dipole moment mu (Debye): 4.6068
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 982.9602
Zero-point vibrational energy (Hartree): 0.137497
Internal energy at 0 K (Hartree): -380.823994
Internal energy at 298.15 K (Hartree): -380.816548
Enthalpy at 298.15 K (Hartree): -380.815603
Free energy at 298.15 K (Hartree): -380.855533
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1711.018750156
Atomization energy at 298.15 K (kcal/mol): -1721.456107353
Atomization enthalpy at 298.15 K (kcal/mol): -1730.938395852
Atomization free energy at 298.15 K (kcal/mol): -1594.565629936