Molecule SMILES: CC12C3COC1CN23
Rotational constants A, B, C (GHz): 3.39504, 2.22277, 2.10109
Dipole moment mu (Debye): 0.8347
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 762.325
Zero-point vibrational energy (Hartree): 0.143872
Internal energy at 0 K (Hartree): -363.818953
Internal energy at 298.15 K (Hartree): -363.812413
Enthalpy at 298.15 K (Hartree): -363.811469
Free energy at 298.15 K (Hartree): -363.849254
Heat capacity at 298.15 K (cal/mol K): 25.994
Atomization energy at 0 K (kcal/mol): -1623.6318468161
Atomization energy at 298.15 K (kcal/mol): -1634.637099658
Atomization enthalpy at 298.15 K (kcal/mol): -1644.120643175
Atomization free energy at 298.15 K (kcal/mol): -1508.89559122