Molecule SMILES: CC1=CNC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.18458, 1.39652, 0.9766
Dipole moment mu (Debye): 2.2625
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1152.0527
Zero-point vibrational energy (Hartree): 0.126926
Internal energy at 0 K (Hartree): -434.152933
Internal energy at 298.15 K (Hartree): -434.14494
Enthalpy at 298.15 K (Hartree): -434.143996
Free energy at 298.15 K (Hartree): -434.185425
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1632.1509090001
Atomization energy at 298.15 K (kcal/mol): -1641.3552110121
Atomization enthalpy at 298.15 K (kcal/mol): -1650.245131015
Atomization free energy at 298.15 K (kcal/mol): -1522.417155152