Molecule SMILES: C(CN=CNC=O)C=O
Rotational constants A, B, C (GHz): 5.38056, 0.54423, 0.517
Dipole moment mu (Debye): 4.7734
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 2027.721
Zero-point vibrational energy (Hartree): 0.13348
Internal energy at 0 K (Hartree): -455.169304
Internal energy at 298.15 K (Hartree): -455.159425
Enthalpy at 298.15 K (Hartree): -455.158481
Free energy at 298.15 K (Hartree): -455.2062
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1654.3521774201
Atomization energy at 298.15 K (kcal/mol): -1663.2615502021
Atomization enthalpy at 298.15 K (kcal/mol): -1672.74446621
Atomization free energy at 298.15 K (kcal/mol): -1540.748575569