Molecule SMILES: CC1=C(N)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.12989, 1.9683, 1.10751
Dipole moment mu (Debye): 5.5331
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1079.4716
Zero-point vibrational energy (Hartree): 0.136737
Internal energy at 0 K (Hartree): -418.020942
Internal energy at 298.15 K (Hartree): -418.012492
Enthalpy at 298.15 K (Hartree): -418.011548
Free energy at 298.15 K (Hartree): -418.053891
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1697.929539925
Atomization energy at 298.15 K (kcal/mol): -1707.736250577
Atomization enthalpy at 298.15 K (kcal/mol): -1717.219166585
Atomization free energy at 298.15 K (kcal/mol): -1582.105183723