Molecule SMILES: CC12CCC1(O)C(O)C2
Rotational constants A, B, C (GHz): 2.17326, 1.60824, 1.42676
Dipole moment mu (Debye): 2.4427
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1072.1485
Zero-point vibrational energy (Hartree): 0.181081
Internal energy at 0 K (Hartree): -424.207542
Internal energy at 298.15 K (Hartree): -424.19824
Enthalpy at 298.15 K (Hartree): -424.197296
Free energy at 298.15 K (Hartree): -424.241289
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -1975.2125893361
Atomization energy at 298.15 K (kcal/mol): -1988.0395008051
Atomization enthalpy at 298.15 K (kcal/mol): -1999.894400833
Atomization free energy at 298.15 K (kcal/mol): -1833.5072519381