Molecule SMILES: CCC#CC(=NO)C
Rotational constants A, B, C (GHz): 5.45788, 0.7921, 0.70068
Dipole moment mu (Debye): 0.8541
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1600.6745
Zero-point vibrational energy (Hartree): 0.139078
Internal energy at 0 K (Hartree): -363.807196
Internal energy at 298.15 K (Hartree): -363.797334
Enthalpy at 298.15 K (Hartree): -363.796389
Free energy at 298.15 K (Hartree): -363.843771
Heat capacity at 298.15 K (cal/mol K): 33.471
Atomization energy at 0 K (kcal/mol): -1616.254223503
Atomization energy at 298.15 K (kcal/mol): -1625.174891447
Atomization enthalpy at 298.15 K (kcal/mol): -1634.657807455
Atomization free energy at 298.15 K (kcal/mol): -1505.4549593731