Molecule SMILES: CC12CCC1(O)C2O
Rotational constants A, B, C (GHz): 2.56047, 2.19932, 1.67178
Dipole moment mu (Debye): 2.0047
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 873.2564
Zero-point vibrational energy (Hartree): 0.152563
Internal energy at 0 K (Hartree): -384.906009
Internal energy at 298.15 K (Hartree): -384.897797
Enthalpy at 298.15 K (Hartree): -384.896853
Free energy at 298.15 K (Hartree): -384.937851
Heat capacity at 298.15 K (cal/mol K): 31.657
Atomization energy at 0 K (kcal/mol): -1690.188588901
Atomization energy at 298.15 K (kcal/mol): -1701.0331994391
Atomization enthalpy at 298.15 K (kcal/mol): -1711.109738961
Atomization free energy at 298.15 K (kcal/mol): -1569.7859270351