Molecule SMILES: COC=NCC(=O)C=O
Rotational constants A, B, C (GHz): 5.31138, 0.64031, 0.59779
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.096
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1801.872
Zero-point vibrational energy (Hartree): 0.119765
Internal energy at 0 K (Hartree): -475.022247
Internal energy at 298.15 K (Hartree): -475.012004
Enthalpy at 298.15 K (Hartree): -475.01106
Free energy at 298.15 K (Hartree): -475.060705
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1574.343524902
Atomization energy at 298.15 K (kcal/mol): -1582.135931664
Atomization enthalpy at 298.15 K (kcal/mol): -1591.025851667
Atomization free energy at 298.15 K (kcal/mol): -1468.457656242