Molecule SMILES: CCNC1(C)COC1=N
Rotational constants A, B, C (GHz): 2.46757, 1.12376, 1.02653
Dipole moment mu (Debye): 2.6306
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1326.4242
Zero-point vibrational energy (Hartree): 0.181759
Internal energy at 0 K (Hartree): -420.398301
Internal energy at 298.15 K (Hartree): -420.388421
Enthalpy at 298.15 K (Hartree): -420.387477
Free energy at 298.15 K (Hartree): -420.433255
Heat capacity at 298.15 K (cal/mol K): 36.23
Atomization energy at 0 K (kcal/mol): -1934.040468828
Atomization energy at 298.15 K (kcal/mol): -1946.5040525861
Atomization enthalpy at 298.15 K (kcal/mol): -1958.358952614
Atomization free energy at 298.15 K (kcal/mol): -1792.732344627