Molecule SMILES: COC12CC3N(C1)C23C
Rotational constants A, B, C (GHz): 2.79472, 1.46658, 1.29065
Dipole moment mu (Debye): 1.7849
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1095.3645
Zero-point vibrational energy (Hartree): 0.170199
Internal energy at 0 K (Hartree): -403.077811
Internal energy at 298.15 K (Hartree): -403.069141
Enthalpy at 298.15 K (Hartree): -403.068196
Free energy at 298.15 K (Hartree): -403.111021
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1881.876900676
Atomization energy at 298.15 K (kcal/mol): -1894.211845089
Atomization enthalpy at 298.15 K (kcal/mol): -1905.473121603
Atomization free energy at 298.15 K (kcal/mol): -1746.467988584