Molecule SMILES: COCC1(OC1C)C#N
Rotational constants A, B, C (GHz): 2.05736, 1.26162, 0.88492
Dipole moment mu (Debye): 5.0945
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1361.1865
Zero-point vibrational energy (Hartree): 0.144423
Internal energy at 0 K (Hartree): -439.062385
Internal energy at 298.15 K (Hartree): -439.052334
Enthalpy at 298.15 K (Hartree): -439.051389
Free energy at 298.15 K (Hartree): -439.098038
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -1735.8637139931
Atomization energy at 298.15 K (kcal/mol): -1745.55433548
Atomization enthalpy at 298.15 K (kcal/mol): -1755.629619984
Atomization free energy at 298.15 K (kcal/mol): -1615.102744488