Molecule SMILES: CC1C2C3OC(=O)C2C13
Rotational constants A, B, C (GHz): 5.22259, 1.20832, 1.11823
Dipole moment mu (Debye): 4.6303
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1094.5088
Zero-point vibrational energy (Hartree): 0.137558
Internal energy at 0 K (Hartree): -421.821878
Internal energy at 298.15 K (Hartree): -421.814967
Enthalpy at 298.15 K (Hartree): -421.814023
Free energy at 298.15 K (Hartree): -421.85307
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1733.8901981881
Atomization energy at 298.15 K (kcal/mol): -1744.6632727001
Atomization enthalpy at 298.15 K (kcal/mol): -1754.1461887081
Atomization free energy at 298.15 K (kcal/mol): -1617.323498839