Molecule SMILES: CNC(=O)COCCO
Rotational constants A, B, C (GHz): 3.35122, 0.90018, 0.76265
Dipole moment mu (Debye): 4.4644
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1532.8005
Zero-point vibrational energy (Hartree): 0.17004
Internal energy at 0 K (Hartree): -477.437534
Internal energy at 298.15 K (Hartree): -477.42721
Enthalpy at 298.15 K (Hartree): -477.426266
Free energy at 298.15 K (Hartree): -477.474279
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1834.2546151571
Atomization energy at 298.15 K (kcal/mol): -1845.5504046661
Atomization enthalpy at 298.15 K (kcal/mol): -1856.812308689
Atomization free energy at 298.15 K (kcal/mol): -1700.551900036