Molecule SMILES: OCC1CCC1CC#N
Rotational constants A, B, C (GHz): 3.54652, 0.84868, 0.73384
Dipole moment mu (Debye): 3.9055
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1525.4694
Zero-point vibrational energy (Hartree): 0.170832
Internal energy at 0 K (Hartree): -403.147473
Internal energy at 298.15 K (Hartree): -403.137936
Enthalpy at 298.15 K (Hartree): -403.136991
Free energy at 298.15 K (Hartree): -403.182523
Heat capacity at 298.15 K (cal/mol K): 34.489
Atomization energy at 0 K (kcal/mol): -1925.5904326341
Atomization energy at 298.15 K (kcal/mol): -1937.3813267441
Atomization enthalpy at 298.15 K (kcal/mol): -1948.642603258
Atomization free energy at 298.15 K (kcal/mol): -1791.336137102