Molecule SMILES: CC1OC2(C)C3NC3C12
Rotational constants A, B, C (GHz): 2.41129, 1.88024, 1.34962
Dipole moment mu (Debye): 2.8586
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1032.728
Zero-point vibrational energy (Hartree): 0.170383
Internal energy at 0 K (Hartree): -403.078283
Internal energy at 298.15 K (Hartree): -403.070071
Enthalpy at 298.15 K (Hartree): -403.069127
Free energy at 298.15 K (Hartree): -403.110382
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1882.1730849241
Atomization energy at 298.15 K (kcal/mol): -1894.795428459
Atomization enthalpy at 298.15 K (kcal/mol): -1906.057332482
Atomization free energy at 298.15 K (kcal/mol): -1746.0670103331