Molecule SMILES: CC(=NO)C#CCOC
Rotational constants A, B, C (GHz): 5.39267, 0.51935, 0.47797
Dipole moment mu (Debye): 1.6754
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 2256.5964
Zero-point vibrational energy (Hartree): 0.143432
Internal energy at 0 K (Hartree): -439.001744
Internal energy at 298.15 K (Hartree): -438.990785
Enthalpy at 298.15 K (Hartree): -438.989841
Free energy at 298.15 K (Hartree): -439.040272
Heat capacity at 298.15 K (cal/mol K): 36.559
Atomization energy at 0 K (kcal/mol): -1697.8109407241
Atomization energy at 298.15 K (kcal/mol): -1706.9317840391
Atomization enthalpy at 298.15 K (kcal/mol): -1717.007696052
Atomization free energy at 298.15 K (kcal/mol): -1578.8540595941