Molecule SMILES: CC(O)C1=C(C)NN=C1
Rotational constants A, B, C (GHz): 2.48847, 1.40071, 0.95031
Dipole moment mu (Debye): 3.4229
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1240.0188
Zero-point vibrational energy (Hartree): 0.159572
Internal energy at 0 K (Hartree): -419.233421
Internal energy at 298.15 K (Hartree): -419.224005
Enthalpy at 298.15 K (Hartree): -419.22306
Free energy at 298.15 K (Hartree): -419.268977
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1830.9194048221
Atomization energy at 298.15 K (kcal/mol): -1841.8970472681
Atomization enthalpy at 298.15 K (kcal/mol): -1852.565327777
Atomization free energy at 298.15 K (kcal/mol): -1703.360002811