Molecule SMILES: COC12C(C)N3C1CC23
Rotational constants A, B, C (GHz): 2.16837, 1.86593, 1.23479
Dipole moment mu (Debye): 1.6841
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1092.205
Zero-point vibrational energy (Hartree): 0.169995
Internal energy at 0 K (Hartree): -403.047482
Internal energy at 298.15 K (Hartree): -403.038892
Enthalpy at 298.15 K (Hartree): -403.037948
Free energy at 298.15 K (Hartree): -403.080699
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1862.8451802151
Atomization energy at 298.15 K (kcal/mol): -1875.230325348
Atomization enthalpy at 298.15 K (kcal/mol): -1886.492229371
Atomization free energy at 298.15 K (kcal/mol): -1727.4406606861