Molecule SMILES: CC1OC(=N)C2C1N2C
Rotational constants A, B, C (GHz): 2.11707, 1.83645, 1.27572
Dipole moment mu (Debye): 3.0796
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1070.0031
Zero-point vibrational energy (Hartree): 0.159854
Internal energy at 0 K (Hartree): -419.200203
Internal energy at 298.15 K (Hartree): -419.191802
Enthalpy at 298.15 K (Hartree): -419.190857
Free energy at 298.15 K (Hartree): -419.232992
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1810.07481086
Atomization energy at 298.15 K (kcal/mol): -1821.6893749411
Atomization enthalpy at 298.15 K (kcal/mol): -1832.35765545
Atomization free energy at 298.15 K (kcal/mol): -1680.779091446