Molecule SMILES: CC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.62617, 2.90209, 2.41317
Dipole moment mu (Debye): 1.6808
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 629.5767
Zero-point vibrational energy (Hartree): 0.137288
Internal energy at 0 K (Hartree): -288.542113
Internal energy at 298.15 K (Hartree): -288.535809
Enthalpy at 298.15 K (Hartree): -288.534865
Free energy at 298.15 K (Hartree): -288.572309
Heat capacity at 298.15 K (cal/mol K): 24.486
Atomization energy at 0 K (kcal/mol): -1490.436158967
Atomization energy at 298.15 K (kcal/mol): -1500.700951189
Atomization enthalpy at 298.15 K (kcal/mol): -1509.59212621
Atomization free energy at 298.15 K (kcal/mol): -1385.0171570031