Molecule SMILES: COC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.2486, 1.37112, 1.00692
Dipole moment mu (Debye): 4.3778
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1114.501
Zero-point vibrational energy (Hartree): 0.116164
Internal energy at 0 K (Hartree): -362.62747
Internal energy at 298.15 K (Hartree): -362.618531
Enthalpy at 298.15 K (Hartree): -362.617587
Free energy at 298.15 K (Hartree): -362.661441
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1503.8171608831
Atomization energy at 298.15 K (kcal/mol): -1511.539914146
Atomization enthalpy at 298.15 K (kcal/mol): -1519.837465653
Atomization free energy at 298.15 K (kcal/mol): -1404.754825089