Molecule SMILES: CC1CC2(CO2)C1O
Rotational constants A, B, C (GHz): 3.15258, 1.91944, 1.55605
Dipole moment mu (Debye): 1.9839
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 892.2163
Zero-point vibrational energy (Hartree): 0.15296
Internal energy at 0 K (Hartree): -384.908067
Internal energy at 298.15 K (Hartree): -384.900149
Enthalpy at 298.15 K (Hartree): -384.899205
Free energy at 298.15 K (Hartree): -384.940074
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1691.4800024231
Atomization energy at 298.15 K (kcal/mol): -1702.5091006071
Atomization enthalpy at 298.15 K (kcal/mol): -1712.585640129
Atomization free energy at 298.15 K (kcal/mol): -1571.180879542