Molecule SMILES: CN1C2CCC(O)C12C
Rotational constants A, B, C (GHz): 1.85638, 1.76381, 1.50501
Dipole moment mu (Debye): 2.4365
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1084.6614
Zero-point vibrational energy (Hartree): 0.194038
Internal energy at 0 K (Hartree): -404.330734
Internal energy at 298.15 K (Hartree): -404.321324
Enthalpy at 298.15 K (Hartree): -404.32038
Free energy at 298.15 K (Hartree): -404.364246
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -2040.245739569
Atomization energy at 298.15 K (kcal/mol): -2053.8934328101
Atomization enthalpy at 298.15 K (kcal/mol): -2066.341328843
Atomization free energy at 298.15 K (kcal/mol): -1891.655373423