Molecule SMILES: CC(O)C1=CN(C)N=C1
Rotational constants A, B, C (GHz): 3.82907, 1.01256, 0.83225
Dipole moment mu (Debye): 3.3705
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1394.807
Zero-point vibrational energy (Hartree): 0.159455
Internal energy at 0 K (Hartree): -419.228459
Internal energy at 298.15 K (Hartree): -419.219015
Enthalpy at 298.15 K (Hartree): -419.218071
Free energy at 298.15 K (Hartree): -419.263816
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -1827.805705164
Atomization energy at 298.15 K (kcal/mol): -1838.765777358
Atomization enthalpy at 298.15 K (kcal/mol): -1849.434685376
Atomization free energy at 298.15 K (kcal/mol): -1700.1214288621