Molecule SMILES: CC(C=O)C1CN=CO1
Rotational constants A, B, C (GHz): 2.44383, 1.41675, 1.1257
Dipole moment mu (Debye): 3.2586
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1135.4128
Zero-point vibrational energy (Hartree): 0.146989
Internal energy at 0 K (Hartree): -439.108269
Internal energy at 298.15 K (Hartree): -439.099332
Enthalpy at 298.15 K (Hartree): -439.098388
Free energy at 298.15 K (Hartree): -439.143274
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1764.6563369491
Atomization energy at 298.15 K (kcal/mol): -1775.046003462
Atomization enthalpy at 298.15 K (kcal/mol): -1785.121915475
Atomization free energy at 298.15 K (kcal/mol): -1643.4887416121