Molecule SMILES: OC1CC(O)C1CC#N
Rotational constants A, B, C (GHz): 2.92605, 1.11208, 0.99762
Dipole moment mu (Debye): 4.0685
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1230.3323
Zero-point vibrational energy (Hartree): 0.14744
Internal energy at 0 K (Hartree): -439.082989
Internal energy at 298.15 K (Hartree): -439.074081
Enthalpy at 298.15 K (Hartree): -439.073137
Free energy at 298.15 K (Hartree): -439.117098
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1748.7929094291
Atomization energy at 298.15 K (kcal/mol): -1759.200773703
Atomization enthalpy at 298.15 K (kcal/mol): -1769.276685716
Atomization free energy at 298.15 K (kcal/mol): -1627.063066028