Molecule SMILES: C(CC(=O)NC=N)CO
Rotational constants A, B, C (GHz): 6.7314, 0.55516, 0.51778
Dipole moment mu (Debye): 6.2286
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2056.0314
Zero-point vibrational energy (Hartree): 0.157595
Internal energy at 0 K (Hartree): -456.36501
Internal energy at 298.15 K (Hartree): -456.354368
Enthalpy at 298.15 K (Hartree): -456.353424
Free energy at 298.15 K (Hartree): -456.402923
Heat capacity at 298.15 K (cal/mol K): 35.895
Atomization energy at 0 K (kcal/mol): -1776.8168338601
Atomization energy at 298.15 K (kcal/mol): -1787.024522763
Atomization enthalpy at 298.15 K (kcal/mol): -1797.693430781
Atomization free energy at 298.15 K (kcal/mol): -1650.4804468901