Molecule SMILES: OC12CN(C1)CC21CO1
Rotational constants A, B, C (GHz): 2.61294, 1.87032, 1.43015
Dipole moment mu (Debye): 2.0172
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 950.3558
Zero-point vibrational energy (Hartree): 0.148566
Internal energy at 0 K (Hartree): -439.019336
Internal energy at 298.15 K (Hartree): -439.011952
Enthalpy at 298.15 K (Hartree): -439.011007
Free energy at 298.15 K (Hartree): -439.050737
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1708.8500790521
Atomization energy at 298.15 K (kcal/mol): -1720.2142670421
Atomization enthalpy at 298.15 K (kcal/mol): -1730.289551546
Atomization free energy at 298.15 K (kcal/mol): -1585.4209412791