Molecule SMILES: OC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 3.99853, 1.76677, 1.57006
Dipole moment mu (Debye): 2.2029
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 808.4068
Zero-point vibrational energy (Hartree): 0.094226
Internal energy at 0 K (Hartree): -398.556971
Internal energy at 298.15 K (Hartree): -398.549907
Enthalpy at 298.15 K (Hartree): -398.548962
Free energy at 298.15 K (Hartree): -398.58814
Heat capacity at 298.15 K (cal/mol K): 26.182
Atomization energy at 0 K (kcal/mol): -1323.245171043
Atomization energy at 298.15 K (kcal/mol): -1330.3667706841
Atomization enthalpy at 298.15 K (kcal/mol): -1337.477702672
Atomization free energy at 298.15 K (kcal/mol): -1235.539493131