Molecule SMILES: C#CCCC(=NO)CO
Rotational constants A, B, C (GHz): 3.80747, 0.70536, 0.63022
Dipole moment mu (Debye): 1.3489
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1725.2274
Zero-point vibrational energy (Hartree): 0.14463
Internal energy at 0 K (Hartree): -439.002682
Internal energy at 298.15 K (Hartree): -438.992517
Enthalpy at 298.15 K (Hartree): -438.991573
Free energy at 298.15 K (Hartree): -439.038525
Heat capacity at 298.15 K (cal/mol K): 36.56
Atomization energy at 0 K (kcal/mol): -1698.3995441661
Atomization energy at 298.15 K (kcal/mol): -1708.0186296271
Atomization enthalpy at 298.15 K (kcal/mol): -1718.09454164
Atomization free energy at 298.15 K (kcal/mol): -1577.757801371