Molecule SMILES: CN=COCC(O)C=O
Rotational constants A, B, C (GHz): 3.39851, 0.77628, 0.73018
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1599.7967
Zero-point vibrational energy (Hartree): 0.144679
Internal energy at 0 K (Hartree): -476.222007
Internal energy at 298.15 K (Hartree): -476.212038
Enthalpy at 298.15 K (Hartree): -476.211094
Free energy at 298.15 K (Hartree): -476.258044
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1699.3521028281
Atomization energy at 298.15 K (kcal/mol): -1709.093552544
Atomization enthalpy at 298.15 K (kcal/mol): -1719.169464557
Atomization free energy at 298.15 K (kcal/mol): -1578.576073107