Molecule SMILES: CC12NC1C1(C)OC21
Rotational constants A, B, C (GHz): 4.15062, 1.67323, 1.65637
Dipole moment mu (Debye): 3.4228
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 882.9623
Zero-point vibrational energy (Hartree): 0.140273
Internal energy at 0 K (Hartree): -363.770984
Internal energy at 298.15 K (Hartree): -363.763418
Enthalpy at 298.15 K (Hartree): -363.762473
Free energy at 298.15 K (Hartree): -363.802225
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1593.530867595
Atomization energy at 298.15 K (kcal/mol): -1603.892296203
Atomization enthalpy at 298.15 K (kcal/mol): -1613.375212211
Atomization free energy at 298.15 K (kcal/mol): -1479.384470459