Molecule SMILES: CC1OCC2CC12C#N
Rotational constants A, B, C (GHz): 2.46727, 1.57317, 1.18462
Dipole moment mu (Debye): 3.2608
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1082.1663
Zero-point vibrational energy (Hartree): 0.148652
Internal energy at 0 K (Hartree): -401.965443
Internal energy at 298.15 K (Hartree): -401.957352
Enthalpy at 298.15 K (Hartree): -401.956408
Free energy at 298.15 K (Hartree): -401.99791
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1811.7075892781
Atomization energy at 298.15 K (kcal/mol): -1822.6287559141
Atomization enthalpy at 298.15 K (kcal/mol): -1832.704667927
Atomization free energy at 298.15 K (kcal/mol): -1689.203399771