Molecule SMILES: OC1CC2(OC12)C1CN1
Rotational constants A, B, C (GHz): 4.78247, 1.03595, 0.97979
Dipole moment mu (Debye): 1.0612
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1228.8532
Zero-point vibrational energy (Hartree): 0.14786
Internal energy at 0 K (Hartree): -439.013576
Internal energy at 298.15 K (Hartree): -439.005536
Enthalpy at 298.15 K (Hartree): -439.004591
Free energy at 298.15 K (Hartree): -439.046416
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1705.2356272121
Atomization energy at 298.15 K (kcal/mol): -1716.188169298
Atomization enthalpy at 298.15 K (kcal/mol): -1726.263453802
Atomization free energy at 298.15 K (kcal/mol): -1582.7094748901