Molecule SMILES: CC12CCC1(C)C2O
Rotational constants A, B, C (GHz): 2.45088, 2.14738, 1.65164
Dipole moment mu (Debye): 1.223
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 922.2089
Zero-point vibrational energy (Hartree): 0.175732
Internal energy at 0 K (Hartree): -348.982434
Internal energy at 298.15 K (Hartree): -348.973733
Enthalpy at 298.15 K (Hartree): -348.972789
Free energy at 298.15 K (Hartree): -349.01473
Heat capacity at 298.15 K (cal/mol K): 33.29
Atomization energy at 0 K (kcal/mol): -1874.4791970751
Atomization energy at 298.15 K (kcal/mol): -1886.794688709
Atomization enthalpy at 298.15 K (kcal/mol): -1898.057220241
Atomization free energy at 298.15 K (kcal/mol): -1741.246486195