Molecule SMILES: CC(CO)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.0292, 0.79494, 0.72038
Dipole moment mu (Debye): 3.2522
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1563.525
Zero-point vibrational energy (Hartree): 0.158145
Internal energy at 0 K (Hartree): -456.373428
Internal energy at 298.15 K (Hartree): -456.363168
Enthalpy at 298.15 K (Hartree): -456.362224
Free energy at 298.15 K (Hartree): -456.409408
Heat capacity at 298.15 K (cal/mol K): 35.999
Atomization energy at 0 K (kcal/mol): -1782.099204622
Atomization energy at 298.15 K (kcal/mol): -1792.546601963
Atomization enthalpy at 298.15 K (kcal/mol): -1803.215509981
Atomization free energy at 298.15 K (kcal/mol): -1654.5498427551