Molecule SMILES: O=CC1(CN=CO1)C#C
Rotational constants A, B, C (GHz): 2.20255, 1.68294, 1.24368
Dipole moment mu (Debye): 2.4484
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1016.7117
Zero-point vibrational energy (Hartree): 0.098949
Internal energy at 0 K (Hartree): -436.660814
Internal energy at 298.15 K (Hartree): -436.652589
Enthalpy at 298.15 K (Hartree): -436.651645
Free energy at 298.15 K (Hartree): -436.694321
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1484.5595371821
Atomization energy at 298.15 K (kcal/mol): -1491.841779127
Atomization enthalpy at 298.15 K (kcal/mol): -1499.54570712
Atomization free energy at 298.15 K (kcal/mol): -1389.193856907