Molecule SMILES: CC1CC23CC12OCO3
Rotational constants A, B, C (GHz): 3.19531, 1.49886, 1.39185
Dipole moment mu (Debye): 1.2457
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1019.1793
Zero-point vibrational energy (Hartree): 0.159347
Internal energy at 0 K (Hartree): -422.969564
Internal energy at 298.15 K (Hartree): -422.961825
Enthalpy at 298.15 K (Hartree): -422.960881
Free energy at 298.15 K (Hartree): -423.001425
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1826.2218724481
Atomization energy at 298.15 K (kcal/mol): -1838.2524749961
Atomization enthalpy at 298.15 K (kcal/mol): -1848.921383014
Atomization free energy at 298.15 K (kcal/mol): -1696.7040148481