Molecule SMILES: CC1C2NC2C1N1CC1
Rotational constants A, B, C (GHz): 2.69798, 1.46429, 1.23563
Dipole moment mu (Debye): 2.259
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1117.4086
Zero-point vibrational energy (Hartree): 0.183442
Internal energy at 0 K (Hartree): -383.186436
Internal energy at 298.15 K (Hartree): -383.177962
Enthalpy at 298.15 K (Hartree): -383.177017
Free energy at 298.15 K (Hartree): -383.219554
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1937.769127306
Atomization energy at 298.15 K (kcal/mol): -1951.115616227
Atomization enthalpy at 298.15 K (kcal/mol): -1962.969888746
Atomization free energy at 298.15 K (kcal/mol): -1795.5649202531