Molecule SMILES: CC1C2NC2C11CN1C
Rotational constants A, B, C (GHz): 2.67634, 1.43547, 1.20005
Dipole moment mu (Debye): 1.3242
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1143.8861
Zero-point vibrational energy (Hartree): 0.182236
Internal energy at 0 K (Hartree): -383.190399
Internal energy at 298.15 K (Hartree): -383.181652
Enthalpy at 298.15 K (Hartree): -383.180708
Free energy at 298.15 K (Hartree): -383.223307
Heat capacity at 298.15 K (cal/mol K): 34.197
Atomization energy at 0 K (kcal/mol): -1940.255945473
Atomization energy at 298.15 K (kcal/mol): -1953.431124437
Atomization enthalpy at 298.15 K (kcal/mol): -1965.286024465
Atomization free energy at 298.15 K (kcal/mol): -1797.91996153