Molecule SMILES: CC1(OC1C#N)C1CN1
Rotational constants A, B, C (GHz): 3.998, 1.05007, 0.93624
Dipole moment mu (Debye): 3.0445
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1247.695
Zero-point vibrational energy (Hartree): 0.135036
Internal energy at 0 K (Hartree): -417.97191
Internal energy at 298.15 K (Hartree): -417.963115
Enthalpy at 298.15 K (Hartree): -417.96217
Free energy at 298.15 K (Hartree): -418.005541
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1667.161518637
Atomization energy at 298.15 K (kcal/mol): -1676.751738684
Atomization enthalpy at 298.15 K (kcal/mol): -1686.234027183
Atomization free energy at 298.15 K (kcal/mol): -1551.7651235731