Molecule SMILES: OC(CC#CC#N)C=O
Rotational constants A, B, C (GHz): 7.28306, 0.56766, 0.53929
Dipole moment mu (Debye): 5.23
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1874.9027
Zero-point vibrational energy (Hartree): 0.098475
Internal energy at 0 K (Hartree): -436.675874
Internal energy at 298.15 K (Hartree): -436.666658
Enthalpy at 298.15 K (Hartree): -436.665714
Free energy at 298.15 K (Hartree): -436.711134
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1494.0098227221
Atomization energy at 298.15 K (kcal/mol): -1500.670203248
Atomization enthalpy at 298.15 K (kcal/mol): -1508.374131241
Atomization free energy at 298.15 K (kcal/mol): -1399.7441657241