Molecule SMILES: CC1=C(C)OC(=N)N1
Rotational constants A, B, C (GHz): 3.4162, 1.86183, 1.22342
Dipole moment mu (Debye): 3.8575
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 973.5649
Zero-point vibrational energy (Hartree): 0.129958
Internal energy at 0 K (Hartree): -379.964412
Internal energy at 298.15 K (Hartree): -379.95602
Enthalpy at 298.15 K (Hartree): -379.955076
Free energy at 298.15 K (Hartree): -379.997196
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1566.304507103
Atomization energy at 298.15 K (kcal/mol): -1575.2584330241
Atomization enthalpy at 298.15 K (kcal/mol): -1584.148980536
Atomization free energy at 298.15 K (kcal/mol): -1459.503730321