Molecule SMILES: CC1OC(=O)N(C)C1=N
Rotational constants A, B, C (GHz): 2.34898, 1.73639, 1.06882
Dipole moment mu (Debye): 2.2652
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1112.3069
Zero-point vibrational energy (Hartree): 0.136452
Internal energy at 0 K (Hartree): -455.219639
Internal energy at 298.15 K (Hartree): -455.21093
Enthalpy at 298.15 K (Hartree): -455.209985
Free energy at 298.15 K (Hartree): -455.253187
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1685.937842935
Atomization energy at 298.15 K (kcal/mol): -1695.5814012471
Atomization enthalpy at 298.15 K (kcal/mol): -1705.0636897461
Atomization free energy at 298.15 K (kcal/mol): -1570.2333409521