Molecule SMILES: OC1C=CC2C3NC3C12
Rotational constants A, B, C (GHz): 2.62249, 2.00521, 1.50838
Dipole moment mu (Debye): 3.047
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 916.0885
Zero-point vibrational energy (Hartree): 0.150736
Internal energy at 0 K (Hartree): -401.902345
Internal energy at 298.15 K (Hartree): -401.89559
Enthalpy at 298.15 K (Hartree): -401.894646
Free energy at 298.15 K (Hartree): -401.933179
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1772.1130263961
Atomization energy at 298.15 K (kcal/mol): -1783.8725450561
Atomization enthalpy at 298.15 K (kcal/mol): -1793.948457069
Atomization free energy at 298.15 K (kcal/mol): -1648.5841146921