Molecule SMILES: CNC(=O)CO
Rotational constants A, B, C (GHz): 9.16916, 2.08247, 1.78086
Dipole moment mu (Debye): 4.3706
Isotropic polarizability alpha (Bohr^3): 47.75
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 681.2313
Zero-point vibrational energy (Hartree): 0.106577
Internal energy at 0 K (Hartree): -323.644468
Internal energy at 298.15 K (Hartree): -323.636751
Enthalpy at 298.15 K (Hartree): -323.635807
Free energy at 298.15 K (Hartree): -323.67712
Heat capacity at 298.15 K (cal/mol K): 24.645
Atomization energy at 0 K (kcal/mol): -1185.503807998
Atomization energy at 298.15 K (kcal/mol): -1192.214389244
Atomization enthalpy at 298.15 K (kcal/mol): -1199.327203759
Atomization free energy at 298.15 K (kcal/mol): -1103.612000971