Molecule SMILES: CC#CC(OC=O)C#N
Rotational constants A, B, C (GHz): 1.91736, 0.99094, 0.67728
Dipole moment mu (Debye): 5.1156
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1588.3154
Zero-point vibrational energy (Hartree): 0.097237
Internal energy at 0 K (Hartree): -436.676651
Internal energy at 298.15 K (Hartree): -436.666704
Enthalpy at 298.15 K (Hartree): -436.66576
Free energy at 298.15 K (Hartree): -436.71466
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1494.4973972151
Atomization energy at 298.15 K (kcal/mol): -1500.699068662
Atomization enthalpy at 298.15 K (kcal/mol): -1508.402996655
Atomization free energy at 298.15 K (kcal/mol): -1401.956762458