Molecule SMILES: CC1C2C3NC3C12C
Rotational constants A, B, C (GHz): 2.68688, 2.39504, 1.68705
Dipole moment mu (Debye): 1.691
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 870.8468
Zero-point vibrational energy (Hartree): 0.164754
Internal energy at 0 K (Hartree): -327.837231
Internal energy at 298.15 K (Hartree): -327.829259
Enthalpy at 298.15 K (Hartree): -327.828315
Free energy at 298.15 K (Hartree): -327.869621
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1771.434689167
Atomization energy at 298.15 K (kcal/mol): -1783.319082118
Atomization enthalpy at 298.15 K (kcal/mol): -1793.988617645
Atomization free energy at 298.15 K (kcal/mol): -1644.894361772