Molecule SMILES: CC1OC(=N)N(C)C1=N
Rotational constants A, B, C (GHz): 2.3368, 1.73294, 1.06395
Dipole moment mu (Debye): 0.4525
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1133.162
Zero-point vibrational energy (Hartree): 0.148346
Internal energy at 0 K (Hartree): -435.313656
Internal energy at 298.15 K (Hartree): -435.3047
Enthalpy at 298.15 K (Hartree): -435.303756
Free energy at 298.15 K (Hartree): -435.34754
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1732.663418093
Atomization energy at 298.15 K (kcal/mol): -1743.040534426
Atomization enthalpy at 298.15 K (kcal/mol): -1753.116446439
Atomization free energy at 298.15 K (kcal/mol): -1610.4321950011