Molecule SMILES: CC1(C)OC(=N)NC1=N
Rotational constants A, B, C (GHz): 2.5186, 1.53191, 1.20093
Dipole moment mu (Debye): 2.7588
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1094.3942
Zero-point vibrational energy (Hartree): 0.147509
Internal energy at 0 K (Hartree): -435.31398
Internal energy at 298.15 K (Hartree): -435.305082
Enthalpy at 298.15 K (Hartree): -435.304138
Free energy at 298.15 K (Hartree): -435.347368
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1732.8667310091
Atomization energy at 298.15 K (kcal/mol): -1743.280242864
Atomization enthalpy at 298.15 K (kcal/mol): -1753.3561548771
Atomization free energy at 298.15 K (kcal/mol): -1610.324263453