Molecule SMILES: OC1CC11OCC11CN1
Rotational constants A, B, C (GHz): 2.99531, 1.32626, 1.15016
Dipole moment mu (Debye): 1.7317
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1114.4445
Zero-point vibrational energy (Hartree): 0.146677
Internal energy at 0 K (Hartree): -439.004713
Internal energy at 298.15 K (Hartree): -438.996415
Enthalpy at 298.15 K (Hartree): -438.995471
Free energy at 298.15 K (Hartree): -439.037605
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1699.6740149451
Atomization energy at 298.15 K (kcal/mol): -1710.4646597091
Atomization enthalpy at 298.15 K (kcal/mol): -1720.540571722
Atomization free energy at 298.15 K (kcal/mol): -1577.180493091