Molecule SMILES: CCN(C=O)C(C)CO
Rotational constants A, B, C (GHz): 1.79708, 1.36867, 1.00685
Dipole moment mu (Debye): 3.578
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1319.1214
Zero-point vibrational energy (Hartree): 0.192552
Internal energy at 0 K (Hartree): -441.508508
Internal energy at 298.15 K (Hartree): -441.497677
Enthalpy at 298.15 K (Hartree): -441.496732
Free energy at 298.15 K (Hartree): -441.544739
Heat capacity at 298.15 K (cal/mol K): 38.76
Atomization energy at 0 K (kcal/mol): -2015.1246717721
Atomization energy at 298.15 K (kcal/mol): -2027.880047215
Atomization enthalpy at 298.15 K (kcal/mol): -2040.327315739
Atomization free energy at 298.15 K (kcal/mol): -1867.984478925