Molecule SMILES: CC1NC2(CNC12)C#N
Rotational constants A, B, C (GHz): 3.02329, 1.35744, 1.10019
Dipole moment mu (Debye): 2.8597
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1131.6779
Zero-point vibrational energy (Hartree): 0.148891
Internal energy at 0 K (Hartree): -398.091463
Internal energy at 298.15 K (Hartree): -398.083215
Enthalpy at 298.15 K (Hartree): -398.082271
Free energy at 298.15 K (Hartree): -398.124165
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1729.911163619
Atomization energy at 298.15 K (kcal/mol): -1740.733183833
Atomization enthalpy at 298.15 K (kcal/mol): -1750.809095846
Atomization free energy at 298.15 K (kcal/mol): -1607.194248561