Molecule SMILES: CNC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.79153, 1.77337, 1.42129
Dipole moment mu (Debye): 4.1609
Isotropic polarizability alpha (Bohr^3): 58.16
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 875.3358
Zero-point vibrational energy (Hartree): 0.135383
Internal energy at 0 K (Hartree): -362.950092
Internal energy at 298.15 K (Hartree): -362.941543
Enthalpy at 298.15 K (Hartree): -362.940598
Free energy at 298.15 K (Hartree): -362.983502
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1473.094947752
Atomization energy at 298.15 K (kcal/mol): -1481.949727251
Atomization enthalpy at 298.15 K (kcal/mol): -1490.840274763
Atomization free energy at 298.15 K (kcal/mol): -1369.18071237