Molecule SMILES: CC12CC3C1OC(=O)C23
Rotational constants A, B, C (GHz): 2.99356, 1.61962, 1.42626
Dipole moment mu (Debye): 4.4007
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 965.8042
Zero-point vibrational energy (Hartree): 0.137185
Internal energy at 0 K (Hartree): -421.829194
Internal energy at 298.15 K (Hartree): -421.822195
Enthalpy at 298.15 K (Hartree): -421.821251
Free energy at 298.15 K (Hartree): -421.860419
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1738.481054032
Atomization energy at 298.15 K (kcal/mol): -1749.1989077521
Atomization enthalpy at 298.15 K (kcal/mol): -1758.6818237601
Atomization free energy at 298.15 K (kcal/mol): -1621.93506248