Molecule SMILES: CNC(=O)CC(C)O
Rotational constants A, B, C (GHz): 3.68214, 1.19865, 0.94791
Dipole moment mu (Debye): 3.5687
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1248.3775
Zero-point vibrational energy (Hartree): 0.164011
Internal energy at 0 K (Hartree): -402.238837
Internal energy at 298.15 K (Hartree): -402.229084
Enthalpy at 298.15 K (Hartree): -402.228139
Free energy at 298.15 K (Hartree): -402.273932
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1750.094363095
Atomization energy at 298.15 K (kcal/mol): -1760.859907499
Atomization enthalpy at 298.15 K (kcal/mol): -1771.528815517
Atomization free energy at 298.15 K (kcal/mol): -1624.739400201