Molecule SMILES: C#CC(=NO)CCCO
Rotational constants A, B, C (GHz): 3.36919, 0.69229, 0.58044
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1829.9639
Zero-point vibrational energy (Hartree): 0.143953
Internal energy at 0 K (Hartree): -439.00265
Internal energy at 298.15 K (Hartree): -438.992131
Enthalpy at 298.15 K (Hartree): -438.991186
Free energy at 298.15 K (Hartree): -439.039036
Heat capacity at 298.15 K (cal/mol K): 36.988
Atomization energy at 0 K (kcal/mol): -1698.3794638781
Atomization energy at 298.15 K (kcal/mol): -1707.776411153
Atomization enthalpy at 298.15 K (kcal/mol): -1717.8516956571
Atomization free energy at 298.15 K (kcal/mol): -1578.0784584701