Molecule SMILES: CC1(NCC2NC12)C#N
Rotational constants A, B, C (GHz): 2.62949, 1.50569, 1.33824
Dipole moment mu (Debye): 2.8402
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1036.9488
Zero-point vibrational energy (Hartree): 0.14926
Internal energy at 0 K (Hartree): -398.117591
Internal energy at 298.15 K (Hartree): -398.109427
Enthalpy at 298.15 K (Hartree): -398.108483
Free energy at 298.15 K (Hartree): -398.150015
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1746.306718771
Atomization energy at 298.15 K (kcal/mol): -1757.181449741
Atomization enthalpy at 298.15 K (kcal/mol): -1767.257361754
Atomization free energy at 298.15 K (kcal/mol): -1623.415356211