Molecule SMILES: CC(C)CN=CNC=O
Rotational constants A, B, C (GHz): 4.52131, 0.58002, 0.56629
Dipole moment mu (Debye): 2.0253
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 2024.6033
Zero-point vibrational energy (Hartree): 0.180885
Internal energy at 0 K (Hartree): -420.448242
Internal energy at 298.15 K (Hartree): -420.437732
Enthalpy at 298.15 K (Hartree): -420.436788
Free energy at 298.15 K (Hartree): -420.484806
Heat capacity at 298.15 K (cal/mol K): 37.142
Atomization energy at 0 K (kcal/mol): -1965.378895797
Atomization energy at 298.15 K (kcal/mol): -1977.447148885
Atomization enthalpy at 298.15 K (kcal/mol): -1989.302048913
Atomization free energy at 298.15 K (kcal/mol): -1825.081061086