Molecule SMILES: CNC1(C)COC1=N
Rotational constants A, B, C (GHz): 2.74978, 1.8863, 1.58592
Dipole moment mu (Debye): 2.7185
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 917.6691
Zero-point vibrational energy (Hartree): 0.153466
Internal energy at 0 K (Hartree): -381.106872
Internal energy at 298.15 K (Hartree): -381.098338
Enthalpy at 298.15 K (Hartree): -381.097394
Free energy at 298.15 K (Hartree): -381.139625
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1655.356819329
Atomization energy at 298.15 K (kcal/mol): -1665.9987444601
Atomization enthalpy at 298.15 K (kcal/mol): -1676.075283982
Atomization free energy at 298.15 K (kcal/mol): -1535.165627996