Molecule SMILES: N=COC1CC11CCO1
Rotational constants A, B, C (GHz): 3.16833, 1.05283, 0.90344
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1316.0666
Zero-point vibrational energy (Hartree): 0.146232
Internal energy at 0 K (Hartree): -439.035559
Internal energy at 298.15 K (Hartree): -439.026699
Enthalpy at 298.15 K (Hartree): -439.025755
Free energy at 298.15 K (Hartree): -439.070442
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1719.030157559
Atomization energy at 298.15 K (kcal/mol): -1729.4681422651
Atomization enthalpy at 298.15 K (kcal/mol): -1739.544054278
Atomization free energy at 298.15 K (kcal/mol): -1597.7860061241