Molecule SMILES: O=CC#CC1CN=CO1
Rotational constants A, B, C (GHz): 5.6203, 0.6985, 0.66345
Dipole moment mu (Debye): 2.2226
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1603.0161
Zero-point vibrational energy (Hartree): 0.100496
Internal energy at 0 K (Hartree): -436.666423
Internal energy at 298.15 K (Hartree): -436.658074
Enthalpy at 298.15 K (Hartree): -436.65713
Free energy at 298.15 K (Hartree): -436.701423
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1488.0792351631
Atomization energy at 298.15 K (kcal/mol): -1495.2836659921
Atomization enthalpy at 298.15 K (kcal/mol): -1502.987593985
Atomization free energy at 298.15 K (kcal/mol): -1393.6504258251