Molecule SMILES: Cn1c(nc(n1)N)C=O
Rotational constants A, B, C (GHz): 3.53173, 1.26638, 0.93841
Dipole moment mu (Debye): 2.0659
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1176.8517
Zero-point vibrational energy (Hartree): 0.113965
Internal energy at 0 K (Hartree): -450.168794
Internal energy at 298.15 K (Hartree): -450.160435
Enthalpy at 298.15 K (Hartree): -450.15949
Free energy at 298.15 K (Hartree): -450.201869
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1493.499657905
Atomization energy at 298.15 K (kcal/mol): -1501.58511137
Atomization enthalpy at 298.15 K (kcal/mol): -1509.881407859
Atomization free energy at 298.15 K (kcal/mol): -1390.509115771