Molecule SMILES: CC1C2C3N1C2C31CN1
Rotational constants A, B, C (GHz): 5.29225, 1.11815, 1.10687
Dipole moment mu (Debye): 2.668
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1172.0269
Zero-point vibrational energy (Hartree): 0.159827
Internal energy at 0 K (Hartree): -381.935807
Internal energy at 298.15 K (Hartree): -381.928312
Enthalpy at 298.15 K (Hartree): -381.927368
Free energy at 298.15 K (Hartree): -381.967437
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1780.839794059
Atomization energy at 298.15 K (kcal/mol): -1793.0235088031
Atomization enthalpy at 298.15 K (kcal/mol): -1803.692416821
Atomization free energy at 298.15 K (kcal/mol): -1651.0728153861