Molecule SMILES: CCC(=N)OC(C)CO
Rotational constants A, B, C (GHz): 2.36755, 1.02408, 0.80131
Dipole moment mu (Debye): 0.8107
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1519.574
Zero-point vibrational energy (Hartree): 0.192193
Internal energy at 0 K (Hartree): -441.497564
Internal energy at 298.15 K (Hartree): -441.486718
Enthalpy at 298.15 K (Hartree): -441.485774
Free energy at 298.15 K (Hartree): -441.534167
Heat capacity at 298.15 K (cal/mol K): 38.823
Atomization energy at 0 K (kcal/mol): -2008.2572132761
Atomization energy at 298.15 K (kcal/mol): -2021.003176084
Atomization enthalpy at 298.15 K (kcal/mol): -2033.451072117
Atomization free energy at 298.15 K (kcal/mol): -1861.350453777