Molecule SMILES: OC1(COC2CC12)C#N
Rotational constants A, B, C (GHz): 2.75839, 1.46802, 1.32595
Dipole moment mu (Debye): 2.8641
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1007.4711
Zero-point vibrational energy (Hartree): 0.124417
Internal energy at 0 K (Hartree): -437.871256
Internal energy at 298.15 K (Hartree): -437.863388
Enthalpy at 298.15 K (Hartree): -437.862443
Free energy at 298.15 K (Hartree): -437.903527
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1616.2711662461
Atomization energy at 298.15 K (kcal/mol): -1625.554534392
Atomization enthalpy at 298.15 K (kcal/mol): -1634.443826886
Atomization free energy at 298.15 K (kcal/mol): -1506.758923075