Molecule SMILES: c1cn2c(n1)[nH]nc2O
Rotational constants A, B, C (GHz): 3.5755, 1.76645, 1.1829
Dipole moment mu (Debye): 2.5399
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 933.7107
Zero-point vibrational energy (Hartree): 0.092752
Internal energy at 0 K (Hartree): -448.950671
Internal energy at 298.15 K (Hartree): -448.944054
Enthalpy at 298.15 K (Hartree): -448.94311
Free energy at 298.15 K (Hartree): -448.981475
Heat capacity at 298.15 K (cal/mol K): 25.689
Atomization energy at 0 K (kcal/mol): -1356.968132212
Atomization energy at 298.15 K (kcal/mol): -1364.369600867
Atomization enthalpy at 298.15 K (kcal/mol): -1371.480532855
Atomization free energy at 298.15 K (kcal/mol): -1265.923478911