Molecule SMILES: OC1(C#N)C2COCC12
Rotational constants A, B, C (GHz): 3.8035, 1.19721, 1.17599
Dipole moment mu (Debye): 2.8548
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1076.8431
Zero-point vibrational energy (Hartree): 0.12454
Internal energy at 0 K (Hartree): -437.876555
Internal energy at 298.15 K (Hartree): -437.868509
Enthalpy at 298.15 K (Hartree): -437.867565
Free energy at 298.15 K (Hartree): -437.909114
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1619.596336437
Atomization energy at 298.15 K (kcal/mol): -1628.768007981
Atomization enthalpy at 298.15 K (kcal/mol): -1637.657927984
Atomization free energy at 298.15 K (kcal/mol): -1510.264815858