Molecule SMILES: C1CN=COCCC1=O
Rotational constants A, B, C (GHz): 2.31234, 1.79451, 1.19412
Dipole moment mu (Debye): 2.1264
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1046.7834
Zero-point vibrational energy (Hartree): 0.148966
Internal energy at 0 K (Hartree): -439.101063
Internal energy at 298.15 K (Hartree): -439.093075
Enthalpy at 298.15 K (Hartree): -439.09213
Free energy at 298.15 K (Hartree): -439.133694
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1760.1345070951
Atomization energy at 298.15 K (kcal/mol): -1771.119679649
Atomization enthalpy at 298.15 K (kcal/mol): -1781.194964153
Atomization free energy at 298.15 K (kcal/mol): -1637.477205392