Molecule SMILES: N=COCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.46347, 0.73943, 0.72797
Dipole moment mu (Debye): 3.3314
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1610.1492
Zero-point vibrational energy (Hartree): 0.1718
Internal energy at 0 K (Hartree): -403.086815
Internal energy at 298.15 K (Hartree): -403.078263
Enthalpy at 298.15 K (Hartree): -403.077319
Free energy at 298.15 K (Hartree): -403.122105
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1887.526991712
Atomization energy at 298.15 K (kcal/mol): -1899.935982187
Atomization enthalpy at 298.15 K (kcal/mol): -1911.19788621
Atomization free energy at 298.15 K (kcal/mol): -1753.42329834