Molecule SMILES: OC1(CC1OC=O)C#N
Rotational constants A, B, C (GHz): 3.42007, 0.98648, 0.92857
Dipole moment mu (Debye): 3.049
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1245.3214
Zero-point vibrational energy (Hartree): 0.0981
Internal energy at 0 K (Hartree): -473.822911
Internal energy at 298.15 K (Hartree): -473.814057
Enthalpy at 298.15 K (Hartree): -473.813113
Free energy at 298.15 K (Hartree): -473.85699
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1449.6010107921
Atomization energy at 298.15 K (kcal/mol): -1456.487922067
Atomization enthalpy at 298.15 K (kcal/mol): -1464.1918500601
Atomization free energy at 298.15 K (kcal/mol): -1354.338241993