Molecule SMILES: C(C#CC#N)OC=O
Rotational constants A, B, C (GHz): 6.29048, 0.75512, 0.6907
Dipole moment mu (Debye): 4.3423
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.3012
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1465.7642
Zero-point vibrational energy (Hartree): 0.070601
Internal energy at 0 K (Hartree): -397.39396
Internal energy at 298.15 K (Hartree): -397.386031
Enthalpy at 298.15 K (Hartree): -397.385086
Free energy at 298.15 K (Hartree): -397.427993
Heat capacity at 298.15 K (cal/mol K): 25.755
Atomization energy at 0 K (kcal/mol): -1221.2969213581
Atomization energy at 298.15 K (kcal/mol): -1226.098620226
Atomization enthalpy at 298.15 K (kcal/mol): -1232.023560204
Atomization free energy at 298.15 K (kcal/mol): -1148.759390994