Molecule SMILES: CNCc1noc(=O)o1
Rotational constants A, B, C (GHz): 4.81851, 0.86392, 0.76878
Dipole moment mu (Debye): 4.8658
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1445.1487
Zero-point vibrational energy (Hartree): 0.112231
Internal energy at 0 K (Hartree): -491.084945
Internal energy at 298.15 K (Hartree): -491.076601
Enthalpy at 298.15 K (Hartree): -491.075657
Free energy at 298.15 K (Hartree): -491.119197
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1465.08291284
Atomization energy at 298.15 K (kcal/mol): -1473.17777894
Atomization enthalpy at 298.15 K (kcal/mol): -1481.474702938
Atomization free energy at 298.15 K (kcal/mol): -1362.935115293