Molecule SMILES: NC1(C#N)C2C3CC3C12
Rotational constants A, B, C (GHz): 4.03655, 1.26575, 1.12357
Dipole moment mu (Debye): 3.1321
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1089.0584
Zero-point vibrational energy (Hartree): 0.13662
Internal energy at 0 K (Hartree): -380.794015
Internal energy at 298.15 K (Hartree): -380.786184
Enthalpy at 298.15 K (Hartree): -380.78524
Free energy at 298.15 K (Hartree): -380.825983
Heat capacity at 298.15 K (cal/mol K): 30.974
Atomization energy at 0 K (kcal/mol): -1692.206657845
Atomization energy at 298.15 K (kcal/mol): -1702.402424077
Atomization enthalpy at 298.15 K (kcal/mol): -1711.885340085
Atomization free energy at 298.15 K (kcal/mol): -1576.022738986