Molecule SMILES: O=C1C=CC2C3NC3C12
Rotational constants A, B, C (GHz): 2.94954, 1.82383, 1.43305
Dipole moment mu (Debye): 4.3499
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 915.2177
Zero-point vibrational energy (Hartree): 0.126534
Internal energy at 0 K (Hartree): -400.725248
Internal energy at 298.15 K (Hartree): -400.718665
Enthalpy at 298.15 K (Hartree): -400.717721
Free energy at 298.15 K (Hartree): -400.756203
Heat capacity at 298.15 K (cal/mol K): 26.561
Atomization energy at 0 K (kcal/mol): -1661.3256849371
Atomization energy at 298.15 K (kcal/mol): -1671.416029657
Atomization enthalpy at 298.15 K (kcal/mol): -1680.30594966
Atomization free energy at 298.15 K (kcal/mol): -1551.2436635941