Molecule SMILES: CC1C2NC2C2C1N2C
Rotational constants A, B, C (GHz): 2.49888, 1.65698, 1.24815
Dipole moment mu (Debye): 2.0992
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1102.9227
Zero-point vibrational energy (Hartree): 0.183666
Internal energy at 0 K (Hartree): -383.218983
Internal energy at 298.15 K (Hartree): -383.210738
Enthalpy at 298.15 K (Hartree): -383.209793
Free energy at 298.15 K (Hartree): -383.251291
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1958.192662729
Atomization energy at 298.15 K (kcal/mol): -1971.6828512111
Atomization enthalpy at 298.15 K (kcal/mol): -1983.53712373
Atomization free energy at 298.15 K (kcal/mol): -1815.480173386