Molecule SMILES: CC1COC23CN(C2)C13
Rotational constants A, B, C (GHz): 2.81001, 1.71387, 1.3415
Dipole moment mu (Debye): 1.2822
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1020.6834
Zero-point vibrational energy (Hartree): 0.173054
Internal energy at 0 K (Hartree): -403.038874
Internal energy at 298.15 K (Hartree): -403.031438
Enthalpy at 298.15 K (Hartree): -403.030494
Free energy at 298.15 K (Hartree): -403.070473
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1857.4435827431
Atomization energy at 298.15 K (kcal/mol): -1870.552873262
Atomization enthalpy at 298.15 K (kcal/mol): -1881.814777285
Atomization free energy at 298.15 K (kcal/mol): -1721.023753652