Molecule SMILES: COC(C)CC(=N)OC
Rotational constants A, B, C (GHz): 2.73254, 0.93045, 0.82331
Dipole moment mu (Debye): 2.5889
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1528.5021
Zero-point vibrational energy (Hartree): 0.191297
Internal energy at 0 K (Hartree): -441.48132
Internal energy at 298.15 K (Hartree): -441.470261
Enthalpy at 298.15 K (Hartree): -441.469317
Free energy at 298.15 K (Hartree): -441.519023
Heat capacity at 298.15 K (cal/mol K): 38.771
Atomization energy at 0 K (kcal/mol): -1998.0639570801
Atomization energy at 298.15 K (kcal/mol): -2010.676260471
Atomization enthalpy at 298.15 K (kcal/mol): -2023.124156504
Atomization free energy at 298.15 K (kcal/mol): -1851.847457481