Molecule SMILES: CNC1(C)C(C)OC1=N
Rotational constants A, B, C (GHz): 1.94716, 1.5639, 1.24724
Dipole moment mu (Debye): 2.772
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1171.0734
Zero-point vibrational energy (Hartree): 0.181231
Internal energy at 0 K (Hartree): -420.403329
Internal energy at 298.15 K (Hartree): -420.393304
Enthalpy at 298.15 K (Hartree): -420.39236
Free energy at 298.15 K (Hartree): -420.437863
Heat capacity at 298.15 K (cal/mol K): 37.054
Atomization energy at 0 K (kcal/mol): -1937.19558408
Atomization energy at 298.15 K (kcal/mol): -1949.5681790331
Atomization enthalpy at 298.15 K (kcal/mol): -1961.423079061
Atomization free energy at 298.15 K (kcal/mol): -1795.623906099