Molecule SMILES: CC(C)N1N=COC1=N
Rotational constants A, B, C (GHz): 2.6985, 1.35658, 1.12484
Dipole moment mu (Debye): 1.4862
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1155.3318
Zero-point vibrational energy (Hartree): 0.147478
Internal energy at 0 K (Hartree): -435.283341
Internal energy at 298.15 K (Hartree): -435.274447
Enthalpy at 298.15 K (Hartree): -435.273503
Free energy at 298.15 K (Hartree): -435.317913
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1713.640482758
Atomization energy at 298.15 K (kcal/mol): -1724.056504649
Atomization enthalpy at 298.15 K (kcal/mol): -1734.132416662
Atomization free energy at 298.15 K (kcal/mol): -1591.840985858