Molecule SMILES: CC1OCC11CC1C#N
Rotational constants A, B, C (GHz): 2.6274, 1.25709, 1.08984
Dipole moment mu (Debye): 3.6848
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1176.2781
Zero-point vibrational energy (Hartree): 0.146899
Internal energy at 0 K (Hartree): -401.932796
Internal energy at 298.15 K (Hartree): -401.924064
Enthalpy at 298.15 K (Hartree): -401.92312
Free energy at 298.15 K (Hartree): -401.966642
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1791.2213029551
Atomization energy at 298.15 K (kcal/mol): -1801.740236322
Atomization enthalpy at 298.15 K (kcal/mol): -1811.816148335
Atomization free energy at 298.15 K (kcal/mol): -1669.582448359