Molecule SMILES: CCC1(O)CC1CC#N
Rotational constants A, B, C (GHz): 3.66108, 0.8011, 0.74174
Dipole moment mu (Debye): 4.6442
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1571.8268
Zero-point vibrational energy (Hartree): 0.168917
Internal energy at 0 K (Hartree): -403.153157
Internal energy at 298.15 K (Hartree): -403.143062
Enthalpy at 298.15 K (Hartree): -403.142118
Free energy at 298.15 K (Hartree): -403.188698
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -1929.1571937901
Atomization energy at 298.15 K (kcal/mol): -1940.597937878
Atomization enthalpy at 298.15 K (kcal/mol): -1951.859841901
Atomization free energy at 298.15 K (kcal/mol): -1795.211005177