Molecule SMILES: N=COC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.95344, 1.04151, 0.99165
Dipole moment mu (Debye): 1.7585
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1243.3055
Zero-point vibrational energy (Hartree): 0.148779
Internal energy at 0 K (Hartree): -439.059481
Internal energy at 298.15 K (Hartree): -439.051623
Enthalpy at 298.15 K (Hartree): -439.050679
Free energy at 298.15 K (Hartree): -439.093955
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1734.0414278571
Atomization energy at 298.15 K (kcal/mol): -1745.108176581
Atomization enthalpy at 298.15 K (kcal/mol): -1755.184088594
Atomization free energy at 298.15 K (kcal/mol): -1612.540625241