Molecule SMILES: COCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.67468, 1.84721, 1.31135
Dipole moment mu (Debye): 3.7373
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 958.9734
Zero-point vibrational energy (Hartree): 0.130028
Internal energy at 0 K (Hartree): -379.887173
Internal energy at 298.15 K (Hartree): -379.878753
Enthalpy at 298.15 K (Hartree): -379.877809
Free energy at 298.15 K (Hartree): -379.920812
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1517.8363394521
Atomization energy at 298.15 K (kcal/mol): -1526.772695121
Atomization enthalpy at 298.15 K (kcal/mol): -1535.663242633
Atomization free energy at 298.15 K (kcal/mol): -1411.572082865