Molecule SMILES: CC(=NCCO)NC=O
Rotational constants A, B, C (GHz): 4.52089, 0.68493, 0.60933
Dipole moment mu (Debye): 0.7558
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1778.0042
Zero-point vibrational energy (Hartree): 0.157813
Internal energy at 0 K (Hartree): -456.373482
Internal energy at 298.15 K (Hartree): -456.363232
Enthalpy at 298.15 K (Hartree): -456.362288
Free energy at 298.15 K (Hartree): -456.410439
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -1782.133090108
Atomization energy at 298.15 K (kcal/mol): -1792.586762539
Atomization enthalpy at 298.15 K (kcal/mol): -1803.255670557
Atomization free energy at 298.15 K (kcal/mol): -1655.196804534