Molecule SMILES: CC1(C)NCCOC1=N
Rotational constants A, B, C (GHz): 2.18595, 1.73347, 1.25354
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1104.1394
Zero-point vibrational energy (Hartree): 0.183572
Internal energy at 0 K (Hartree): -420.418849
Internal energy at 298.15 K (Hartree): -420.409817
Enthalpy at 298.15 K (Hartree): -420.408872
Free energy at 298.15 K (Hartree): -420.452284
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1946.9345237601
Atomization energy at 298.15 K (kcal/mol): -1959.93023515
Atomization enthalpy at 298.15 K (kcal/mol): -1971.784507669
Atomization free energy at 298.15 K (kcal/mol): -1804.6732133881