Molecule SMILES: CC1=CCN=COCC1
Rotational constants A, B, C (GHz): 2.52933, 1.54132, 1.08714
Dipole moment mu (Debye): 2.0938
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1161.1677
Zero-point vibrational energy (Hartree): 0.171817
Internal energy at 0 K (Hartree): -403.146372
Internal energy at 298.15 K (Hartree): -403.1378
Enthalpy at 298.15 K (Hartree): -403.136855
Free energy at 298.15 K (Hartree): -403.17951
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1924.899545225
Atomization energy at 298.15 K (kcal/mol): -1937.2959855201
Atomization enthalpy at 298.15 K (kcal/mol): -1948.557262034
Atomization free energy at 298.15 K (kcal/mol): -1789.445452485