Molecule SMILES: CC1(C)OC2CC1CO2
Rotational constants A, B, C (GHz): 2.71748, 1.67737, 1.51584
Dipole moment mu (Debye): 2.3553
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1001.0829
Zero-point vibrational energy (Hartree): 0.183935
Internal energy at 0 K (Hartree): -424.244565
Internal energy at 298.15 K (Hartree): -424.236674
Enthalpy at 298.15 K (Hartree): -424.23573
Free energy at 298.15 K (Hartree): -424.276324
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1998.4448550431
Atomization energy at 298.15 K (kcal/mol): -2012.157181711
Atomization enthalpy at 298.15 K (kcal/mol): -2024.012081739
Atomization free energy at 298.15 K (kcal/mol): -1855.492029753