Molecule SMILES: CCC1C(OC)C1C#N
Rotational constants A, B, C (GHz): 2.16308, 1.28885, 1.00264
Dipole moment mu (Debye): 4.0198
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1298.9919
Zero-point vibrational energy (Hartree): 0.169392
Internal energy at 0 K (Hartree): -403.144236
Internal energy at 298.15 K (Hartree): -403.134202
Enthalpy at 298.15 K (Hartree): -403.133258
Free energy at 298.15 K (Hartree): -403.179547
Heat capacity at 298.15 K (cal/mol K): 35.626
Atomization energy at 0 K (kcal/mol): -1923.559186001
Atomization energy at 298.15 K (kcal/mol): -1935.0382081381
Atomization enthalpy at 298.15 K (kcal/mol): -1946.300112161
Atomization free energy at 298.15 K (kcal/mol): -1789.468670318