Molecule SMILES: OC1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 6.31097, 1.3753, 1.26325
Dipole moment mu (Debye): 2.6975
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 912.1625
Zero-point vibrational energy (Hartree): 0.095055
Internal energy at 0 K (Hartree): -398.563479
Internal energy at 298.15 K (Hartree): -398.556587
Enthalpy at 298.15 K (Hartree): -398.555643
Free energy at 298.15 K (Hartree): -398.594634
Heat capacity at 298.15 K (cal/mol K): 25.631
Atomization energy at 0 K (kcal/mol): -1327.328999615
Atomization energy at 298.15 K (kcal/mol): -1334.558530804
Atomization enthalpy at 298.15 K (kcal/mol): -1341.670090301
Atomization free energy at 298.15 K (kcal/mol): -1239.614536577