Molecule SMILES: CC12CCC(CCC1)O2
Rotational constants A, B, C (GHz): 2.41582, 1.75398, 1.44584
Dipole moment mu (Debye): 1.3115
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1055.4879
Zero-point vibrational energy (Hartree): 0.209144
Internal energy at 0 K (Hartree): -388.331485
Internal energy at 298.15 K (Hartree): -388.323609
Enthalpy at 298.15 K (Hartree): -388.322665
Free energy at 298.15 K (Hartree): -388.363118
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -2189.3211701721
Atomization energy at 298.15 K (kcal/mol): -2204.8206424721
Atomization enthalpy at 298.15 K (kcal/mol): -2217.86153451
Atomization free energy at 298.15 K (kcal/mol): -2033.1743406481