Molecule SMILES: CC12CC1CC(=O)OC2
Rotational constants A, B, C (GHz): 3.47436, 1.3074, 1.12262
Dipole moment mu (Debye): 4.5043
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1127.9184
Zero-point vibrational energy (Hartree): 0.160107
Internal energy at 0 K (Hartree): -423.064995
Internal energy at 298.15 K (Hartree): -423.056856
Enthalpy at 298.15 K (Hartree): -423.055912
Free energy at 298.15 K (Hartree): -423.097505
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1886.1056838271
Atomization energy at 298.15 K (kcal/mol): -1897.8852827751
Atomization enthalpy at 298.15 K (kcal/mol): -1908.554190793
Atomization free energy at 298.15 K (kcal/mol): -1756.9950795681