Molecule SMILES: CN(C)C1COC1=N
Rotational constants A, B, C (GHz): 3.19086, 1.66798, 1.42234
Dipole moment mu (Debye): 1.8104
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 959.5129
Zero-point vibrational energy (Hartree): 0.15367
Internal energy at 0 K (Hartree): -381.098293
Internal energy at 298.15 K (Hartree): -381.089897
Enthalpy at 298.15 K (Hartree): -381.088953
Free energy at 298.15 K (Hartree): -381.131294
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1649.973419618
Atomization energy at 298.15 K (kcal/mol): -1660.701940991
Atomization enthalpy at 298.15 K (kcal/mol): -1670.778480513
Atomization free energy at 298.15 K (kcal/mol): -1529.937850517