Molecule SMILES: OC1COCC1CC#N
Rotational constants A, B, C (GHz): 3.17358, 1.06794, 0.8784
Dipole moment mu (Debye): 5.2353
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1297.7997
Zero-point vibrational energy (Hartree): 0.147877
Internal energy at 0 K (Hartree): -439.098574
Internal energy at 298.15 K (Hartree): -439.089554
Enthalpy at 298.15 K (Hartree): -439.08861
Free energy at 298.15 K (Hartree): -439.133378
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1758.5726371941
Atomization energy at 298.15 K (kcal/mol): -1768.91022046
Atomization enthalpy at 298.15 K (kcal/mol): -1778.986132473
Atomization free energy at 298.15 K (kcal/mol): -1637.278912548