Molecule SMILES: C1Cn2c(=O)[nH]nc2N1
Rotational constants A, B, C (GHz): 3.31362, 1.67007, 1.13331
Dipole moment mu (Debye): 4.4383
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1001.8961
Zero-point vibrational energy (Hartree): 0.116857
Internal energy at 0 K (Hartree): -450.166269
Internal energy at 298.15 K (Hartree): -450.158977
Enthalpy at 298.15 K (Hartree): -450.158033
Free energy at 298.15 K (Hartree): -450.198328
Heat capacity at 298.15 K (cal/mol K): 26.926
Atomization energy at 0 K (kcal/mol): -1491.91519768
Atomization energy at 298.15 K (kcal/mol): -1500.670203248
Atomization enthalpy at 298.15 K (kcal/mol): -1508.967127246
Atomization free energy at 298.15 K (kcal/mol): -1388.287106402