Molecule SMILES: CCC(CO)OC(C)=N
Rotational constants A, B, C (GHz): 1.82683, 1.20027, 0.91175
Dipole moment mu (Debye): 2.3599
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1437.5764
Zero-point vibrational energy (Hartree): 0.191767
Internal energy at 0 K (Hartree): -441.501666
Internal energy at 298.15 K (Hartree): -441.49059
Enthalpy at 298.15 K (Hartree): -441.489646
Free energy at 298.15 K (Hartree): -441.538758
Heat capacity at 298.15 K (cal/mol K): 39.113
Atomization energy at 0 K (kcal/mol): -2010.8312551941
Atomization energy at 298.15 K (kcal/mol): -2023.432890932
Atomization enthalpy at 298.15 K (kcal/mol): -2035.880786965
Atomization free energy at 298.15 K (kcal/mol): -1864.231347596