Molecule SMILES: C1C(COCO1)C#N
Rotational constants A, B, C (GHz): 4.68872, 1.47764, 1.19579
Dipole moment mu (Debye): 2.5116
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 951.9204
Zero-point vibrational energy (Hartree): 0.121182
Internal energy at 0 K (Hartree): -399.810684
Internal energy at 298.15 K (Hartree): -399.803837
Enthalpy at 298.15 K (Hartree): -399.802893
Free energy at 298.15 K (Hartree): -399.841872
Heat capacity at 298.15 K (cal/mol K): 25.403
Atomization energy at 0 K (kcal/mol): -1482.109742046
Atomization energy at 298.15 K (kcal/mol): -1491.144616628
Atomization enthalpy at 298.15 K (kcal/mol): -1499.442168135
Atomization free energy at 298.15 K (kcal/mol): -1381.045025033