Molecule SMILES: CC1(COC1)NCC#N
Rotational constants A, B, C (GHz): 3.76545, 0.8234, 0.77467
Dipole moment mu (Debye): 3.0956
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1490.4627
Zero-point vibrational energy (Hartree): 0.158636
Internal energy at 0 K (Hartree): -419.18159
Internal energy at 298.15 K (Hartree): -419.172191
Enthalpy at 298.15 K (Hartree): -419.171247
Free energy at 298.15 K (Hartree): -419.2167
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1798.3949858431
Atomization energy at 298.15 K (kcal/mol): -1809.383295942
Atomization enthalpy at 298.15 K (kcal/mol): -1820.05220396
Atomization free energy at 298.15 K (kcal/mol): -1670.555714818