Molecule SMILES: CC1=CC2NC3C1C23O
Rotational constants A, B, C (GHz): 2.81321, 1.53931, 1.34862
Dipole moment mu (Debye): 1.6672
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1032.2453
Zero-point vibrational energy (Hartree): 0.148261
Internal energy at 0 K (Hartree): -401.893397
Internal energy at 298.15 K (Hartree): -401.885721
Enthalpy at 298.15 K (Hartree): -401.884777
Free energy at 298.15 K (Hartree): -401.925077
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1766.498075864
Atomization energy at 298.15 K (kcal/mol): -1777.679658735
Atomization enthalpy at 298.15 K (kcal/mol): -1787.755570748
Atomization free energy at 298.15 K (kcal/mol): -1643.500036774