Molecule SMILES: CC(CO)NC=O
Rotational constants A, B, C (GHz): 4.80946, 1.58999, 1.39529
Dipole moment mu (Debye): 4.2236
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 888.8399
Zero-point vibrational energy (Hartree): 0.135832
Internal energy at 0 K (Hartree): -362.938898
Internal energy at 298.15 K (Hartree): -362.930544
Enthalpy at 298.15 K (Hartree): -362.9296
Free energy at 298.15 K (Hartree): -362.972383
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1466.070612006
Atomization energy at 298.15 K (kcal/mol): -1475.04775576
Atomization enthalpy at 298.15 K (kcal/mol): -1483.938930781
Atomization free energy at 298.15 K (kcal/mol): -1362.203439799