Molecule SMILES: CN(C)C12CC3C1OC23
Rotational constants A, B, C (GHz): 2.90542, 1.60455, 1.23052
Dipole moment mu (Debye): 1.7408
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1071.1317
Zero-point vibrational energy (Hartree): 0.169806
Internal energy at 0 K (Hartree): -403.037374
Internal energy at 298.15 K (Hartree): -403.028988
Enthalpy at 298.15 K (Hartree): -403.028044
Free energy at 298.15 K (Hartree): -403.070322
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1856.502319243
Atomization energy at 298.15 K (kcal/mol): -1869.0154762121
Atomization enthalpy at 298.15 K (kcal/mol): -1880.277380235
Atomization free energy at 298.15 K (kcal/mol): -1720.928999793