Molecule SMILES: CC1=CC2C3NC1C23O
Rotational constants A, B, C (GHz): 3.00228, 1.44654, 1.39352
Dipole moment mu (Debye): 1.2914
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1028.8909
Zero-point vibrational energy (Hartree): 0.148229
Internal energy at 0 K (Hartree): -401.894019
Internal energy at 298.15 K (Hartree): -401.88632
Enthalpy at 298.15 K (Hartree): -401.885376
Free energy at 298.15 K (Hartree): -401.925704
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1766.8883864621
Atomization energy at 298.15 K (kcal/mol): -1778.0555366261
Atomization enthalpy at 298.15 K (kcal/mol): -1788.131448639
Atomization free energy at 298.15 K (kcal/mol): -1643.8934849171