Molecule SMILES: O=C1C2NC1C=CC=C2
Rotational constants A, B, C (GHz): 2.48494, 1.83031, 1.59014
Dipole moment mu (Debye): 2.9449
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 914.9825
Zero-point vibrational energy (Hartree): 0.127007
Internal energy at 0 K (Hartree): -400.741027
Internal energy at 298.15 K (Hartree): -400.734183
Enthalpy at 298.15 K (Hartree): -400.733239
Free energy at 298.15 K (Hartree): -400.772114
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1671.227149448
Atomization energy at 298.15 K (kcal/mol): -1681.153714319
Atomization enthalpy at 298.15 K (kcal/mol): -1690.043634322
Atomization free energy at 298.15 K (kcal/mol): -1561.227959293