Molecule SMILES: CCCC(=NO)C1CC1
Rotational constants A, B, C (GHz): 1.99779, 1.06309, 0.74483
Dipole moment mu (Debye): 0.7368
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1599.1633
Zero-point vibrational energy (Hartree): 0.192633
Internal energy at 0 K (Hartree): -404.303091
Internal energy at 298.15 K (Hartree): -404.292788
Enthalpy at 298.15 K (Hartree): -404.291844
Free energy at 298.15 K (Hartree): -404.339054
Heat capacity at 298.15 K (cal/mol K): 37.786
Atomization energy at 0 K (kcal/mol): -2022.899508282
Atomization energy at 298.15 K (kcal/mol): -2035.986835986
Atomization enthalpy at 298.15 K (kcal/mol): -2048.4347320191
Atomization free energy at 298.15 K (kcal/mol): -1875.847166695