Molecule SMILES: C#CCC(=NO)CCO
Rotational constants A, B, C (GHz): 1.6411, 1.17117, 0.69208
Dipole moment mu (Debye): 1.3524
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1561.082
Zero-point vibrational energy (Hartree): 0.143498
Internal energy at 0 K (Hartree): -439.002793
Internal energy at 298.15 K (Hartree): -438.99224
Enthalpy at 298.15 K (Hartree): -438.991295
Free energy at 298.15 K (Hartree): -439.039403
Heat capacity at 298.15 K (cal/mol K): 37.27
Atomization energy at 0 K (kcal/mol): -1698.4691976651
Atomization energy at 298.15 K (kcal/mol): -1707.8448096341
Atomization enthalpy at 298.15 K (kcal/mol): -1717.920094138
Atomization free energy at 298.15 K (kcal/mol): -1578.3087542731