Molecule SMILES: CC1CN1C1C2CC1O2
Rotational constants A, B, C (GHz): 3.6342, 1.10783, 1.01424
Dipole moment mu (Debye): 2.155
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1252.6957
Zero-point vibrational energy (Hartree): 0.170557
Internal energy at 0 K (Hartree): -403.0407
Internal energy at 298.15 K (Hartree): -403.032527
Enthalpy at 298.15 K (Hartree): -403.031583
Free energy at 298.15 K (Hartree): -403.073892
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1858.5894141771
Atomization energy at 298.15 K (kcal/mol): -1871.2362305631
Atomization enthalpy at 298.15 K (kcal/mol): -1882.498134586
Atomization free energy at 298.15 K (kcal/mol): -1723.169206923