Molecule SMILES: CNC(=O)CCO
Rotational constants A, B, C (GHz): 8.25695, 1.16933, 1.05725
Dipole moment mu (Debye): 2.2747
Isotropic polarizability alpha (Bohr^3): 58.61
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1087.5512
Zero-point vibrational energy (Hartree): 0.135431
Internal energy at 0 K (Hartree): -362.941094
Internal energy at 298.15 K (Hartree): -362.932206
Enthalpy at 298.15 K (Hartree): -362.931261
Free energy at 298.15 K (Hartree): -362.975697
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -1467.44862177
Atomization energy at 298.15 K (kcal/mol): -1476.090675718
Atomization enthalpy at 298.15 K (kcal/mol): -1484.98122323
Atomization free energy at 298.15 K (kcal/mol): -1364.283004625