Molecule SMILES: CC1N=C(N)N(C)C1=O
Rotational constants A, B, C (GHz): 2.327, 1.69315, 1.05064
Dipole moment mu (Debye): 3.8079
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1144.9088
Zero-point vibrational energy (Hartree): 0.148328
Internal energy at 0 K (Hartree): -435.33389
Internal energy at 298.15 K (Hartree): -435.324725
Enthalpy at 298.15 K (Hartree): -435.323781
Free energy at 298.15 K (Hartree): -435.367573
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1745.360435199
Atomization energy at 298.15 K (kcal/mol): -1755.606402151
Atomization enthalpy at 298.15 K (kcal/mol): -1765.682314164
Atomization free energy at 298.15 K (kcal/mol): -1623.003082798