Molecule SMILES: COC=NCC(C)OC
Rotational constants A, B, C (GHz): 2.96302, 0.76863, 0.64973
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1803.6409
Zero-point vibrational energy (Hartree): 0.190375
Internal energy at 0 K (Hartree): -441.469195
Internal energy at 298.15 K (Hartree): -441.457618
Enthalpy at 298.15 K (Hartree): -441.456674
Free energy at 298.15 K (Hartree): -441.508142
Heat capacity at 298.15 K (cal/mol K): 38.898
Atomization energy at 0 K (kcal/mol): -1990.4554104551
Atomization energy at 298.15 K (kcal/mol): -2002.7426641841
Atomization enthalpy at 298.15 K (kcal/mol): -2015.190560217
Atomization free energy at 298.15 K (kcal/mol): -1845.0195320521