Molecule SMILES: C1C(CC12COC2)C#N
Rotational constants A, B, C (GHz): 5.49686, 0.8437, 0.83645
Dipole moment mu (Debye): 2.4841
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1378.7331
Zero-point vibrational energy (Hartree): 0.14818
Internal energy at 0 K (Hartree): -401.928606
Internal energy at 298.15 K (Hartree): -401.920332
Enthalpy at 298.15 K (Hartree): -401.919388
Free energy at 298.15 K (Hartree): -401.962535
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1788.592040245
Atomization energy at 298.15 K (kcal/mol): -1799.398372734
Atomization enthalpy at 298.15 K (kcal/mol): -1809.474284747
Atomization free energy at 298.15 K (kcal/mol): -1667.005268896