Molecule SMILES: CN=CNC(=O)CC=O
Rotational constants A, B, C (GHz): 5.1641, 0.60077, 0.56777
Dipole moment mu (Debye): 2.2692
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1923.5408
Zero-point vibrational energy (Hartree): 0.133371
Internal energy at 0 K (Hartree): -455.187858
Internal energy at 298.15 K (Hartree): -455.17792
Enthalpy at 298.15 K (Hartree): -455.176976
Free energy at 298.15 K (Hartree): -455.224384
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1665.994979406
Atomization energy at 298.15 K (kcal/mol): -1674.867329157
Atomization enthalpy at 298.15 K (kcal/mol): -1684.350245165
Atomization free energy at 298.15 K (kcal/mol): -1552.159199225