Molecule SMILES: CC(C)N=COCC=O
Rotational constants A, B, C (GHz): 6.08532, 0.50537, 0.48403
Dipole moment mu (Debye): 2.54
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 2257.0992
Zero-point vibrational energy (Hartree): 0.166125
Internal energy at 0 K (Hartree): -440.290031
Internal energy at 298.15 K (Hartree): -440.279064
Enthalpy at 298.15 K (Hartree): -440.27812
Free energy at 298.15 K (Hartree): -440.328654
Heat capacity at 298.15 K (cal/mol K): 37.054
Atomization energy at 0 K (kcal/mol): -1878.371007893
Atomization energy at 298.15 K (kcal/mol): -1889.263936624
Atomization enthalpy at 298.15 K (kcal/mol): -1900.525840647
Atomization free energy at 298.15 K (kcal/mol): -1746.102778346