Molecule SMILES: C1C=CC(=O)NC(=N1)N
Rotational constants A, B, C (GHz): 2.34009, 1.73379, 1.0609
Dipole moment mu (Debye): 2.125
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1090.1802
Zero-point vibrational energy (Hartree): 0.127327
Internal energy at 0 K (Hartree): -434.116659
Internal energy at 298.15 K (Hartree): -434.108935
Enthalpy at 298.15 K (Hartree): -434.107991
Free energy at 298.15 K (Hartree): -434.148893
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1609.3886475341
Atomization energy at 298.15 K (kcal/mol): -1618.761749467
Atomization enthalpy at 298.15 K (kcal/mol): -1627.65166947
Atomization free energy at 298.15 K (kcal/mol): -1499.492996364