Molecule SMILES: CCC1OCC1CC#N
Rotational constants A, B, C (GHz): 3.70717, 0.85677, 0.74307
Dipole moment mu (Debye): 3.4355
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1538.2382
Zero-point vibrational energy (Hartree): 0.170454
Internal energy at 0 K (Hartree): -403.150503
Internal energy at 298.15 K (Hartree): -403.140898
Enthalpy at 298.15 K (Hartree): -403.139953
Free energy at 298.15 K (Hartree): -403.186003
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1927.4917849041
Atomization energy at 298.15 K (kcal/mol): -1939.240008402
Atomization enthalpy at 298.15 K (kcal/mol): -1950.501284916
Atomization free energy at 298.15 K (kcal/mol): -1793.5198684221