Molecule SMILES: N=COC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.05217, 1.11236, 1.05012
Dipole moment mu (Debye): 3.0796
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1195.6592
Zero-point vibrational energy (Hartree): 0.1484
Internal energy at 0 K (Hartree): -401.88521
Internal energy at 298.15 K (Hartree): -401.877566
Enthalpy at 298.15 K (Hartree): -401.876622
Free energy at 298.15 K (Hartree): -401.917991
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1761.360659681
Atomization energy at 298.15 K (kcal/mol): -1772.56232284
Atomization enthalpy at 298.15 K (kcal/mol): -1782.638234853
Atomization free energy at 298.15 K (kcal/mol): -1639.053508