Molecule SMILES: CC1=C2CC3C2C2C1N32
Rotational constants A, B, C (GHz): 2.97481, 2.14785, 1.64204
Dipole moment mu (Debye): 0.4737
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 872.3271
Zero-point vibrational energy (Hartree): 0.148667
Internal energy at 0 K (Hartree): -364.699528
Internal energy at 298.15 K (Hartree): -364.692799
Enthalpy at 298.15 K (Hartree): -364.691854
Free energy at 298.15 K (Hartree): -364.730217
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1781.519386306
Atomization energy at 298.15 K (kcal/mol): -1793.2958477091
Atomization enthalpy at 298.15 K (kcal/mol): -1803.371132213
Atomization free energy at 298.15 K (kcal/mol): -1658.1555094691