Molecule SMILES: CC(=NO)CC#CCO
Rotational constants A, B, C (GHz): 4.37372, 0.56236, 0.54404
Dipole moment mu (Debye): 1.2608
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 2017.1036
Zero-point vibrational energy (Hartree): 0.144035
Internal energy at 0 K (Hartree): -439.011348
Internal energy at 298.15 K (Hartree): -439.000451
Enthalpy at 298.15 K (Hartree): -438.999507
Free energy at 298.15 K (Hartree): -439.049768
Heat capacity at 298.15 K (cal/mol K): 37.051
Atomization energy at 0 K (kcal/mol): -1703.8375371601
Atomization energy at 298.15 K (kcal/mol): -1712.9972860331
Atomization enthalpy at 298.15 K (kcal/mol): -1723.073198046
Atomization free energy at 298.15 K (kcal/mol): -1584.8128850581