Molecule SMILES: c1coc2c1[nH]nc2N
Rotational constants A, B, C (GHz): 3.44894, 1.67788, 1.13058
Dipole moment mu (Debye): 1.9123
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 990.0481
Zero-point vibrational energy (Hartree): 0.104543
Internal energy at 0 K (Hartree): -432.879425
Internal energy at 298.15 K (Hartree): -432.87236
Enthalpy at 298.15 K (Hartree): -432.871415
Free energy at 298.15 K (Hartree): -432.910694
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1460.864797342
Atomization energy at 298.15 K (kcal/mol): -1468.874322218
Atomization enthalpy at 298.15 K (kcal/mol): -1476.577622702
Atomization free energy at 298.15 K (kcal/mol): -1363.734561759