Molecule SMILES: CCNC(=O)CO
Rotational constants A, B, C (GHz): 7.34261, 1.24451, 1.14579
Dipole moment mu (Debye): 4.4501
Isotropic polarizability alpha (Bohr^3): 58.99
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1043.4654
Zero-point vibrational energy (Hartree): 0.135031
Internal energy at 0 K (Hartree): -362.935648
Internal energy at 298.15 K (Hartree): -362.92675
Enthalpy at 298.15 K (Hartree): -362.925806
Free energy at 298.15 K (Hartree): -362.970785
Heat capacity at 298.15 K (cal/mol K): 29.469
Atomization energy at 0 K (kcal/mol): -1464.031207756
Atomization energy at 298.15 K (kcal/mol): -1472.666986614
Atomization enthalpy at 298.15 K (kcal/mol): -1481.558161635
Atomization free energy at 298.15 K (kcal/mol): -1361.200680417