Molecule SMILES: CC(C)OC12CN(C1)C2
Rotational constants A, B, C (GHz): 3.53413, 1.03306, 0.94816
Dipole moment mu (Debye): 1.9267
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1359.6174
Zero-point vibrational energy (Hartree): 0.193433
Internal energy at 0 K (Hartree): -404.272988
Internal energy at 298.15 K (Hartree): -404.263821
Enthalpy at 298.15 K (Hartree): -404.262877
Free energy at 298.15 K (Hartree): -404.307752
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -2004.0096048551
Atomization energy at 298.15 K (kcal/mol): -2017.809782783
Atomization enthalpy at 298.15 K (kcal/mol): -2030.257678816
Atomization free energy at 298.15 K (kcal/mol): -1856.204879977