Molecule SMILES: C#CC(=NO)C1COC1
Rotational constants A, B, C (GHz): 2.12956, 1.39362, 0.96016
Dipole moment mu (Debye): 1.4147
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1213.1769
Zero-point vibrational energy (Hartree): 0.122315
Internal energy at 0 K (Hartree): -437.777744
Internal energy at 298.15 K (Hartree): -437.768754
Enthalpy at 298.15 K (Hartree): -437.76781
Free energy at 298.15 K (Hartree): -437.812883
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1557.591544638
Atomization energy at 298.15 K (kcal/mol): -1566.1708476861
Atomization enthalpy at 298.15 K (kcal/mol): -1575.060767689
Atomization free energy at 298.15 K (kcal/mol): -1449.878997279