Molecule SMILES: CC1(O)CN=CNC1=O
Rotational constants A, B, C (GHz): 2.34104, 1.80687, 1.31535
Dipole moment mu (Debye): 2.5494
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 994.7284
Zero-point vibrational energy (Hartree): 0.136647
Internal energy at 0 K (Hartree): -455.197128
Internal energy at 298.15 K (Hartree): -455.188853
Enthalpy at 298.15 K (Hartree): -455.187909
Free energy at 298.15 K (Hartree): -455.229566
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1671.8119878361
Atomization energy at 298.15 K (kcal/mol): -1681.727885054
Atomization enthalpy at 298.15 K (kcal/mol): -1691.210801062
Atomization free energy at 298.15 K (kcal/mol): -1555.410950863