Molecule SMILES: CCC1C2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.76197, 1.36354, 1.13867
Dipole moment mu (Debye): 1.5601
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1198.8198
Zero-point vibrational energy (Hartree): 0.207648
Internal energy at 0 K (Hartree): -388.283412
Internal energy at 298.15 K (Hartree): -388.274792
Enthalpy at 298.15 K (Hartree): -388.273848
Free energy at 298.15 K (Hartree): -388.316229
Heat capacity at 298.15 K (cal/mol K): 34.661
Atomization energy at 0 K (kcal/mol): -2159.1549300151
Atomization energy at 298.15 K (kcal/mol): -2174.1875356191
Atomization enthalpy at 298.15 K (kcal/mol): -2187.228427657
Atomization free energy at 298.15 K (kcal/mol): -2003.7510711471