Molecule SMILES: COC12CCC1(C)C2C
Rotational constants A, B, C (GHz): 2.08281, 1.54554, 1.18754
Dipole moment mu (Debye): 0.7822
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1212.3019
Zero-point vibrational energy (Hartree): 0.203937
Internal energy at 0 K (Hartree): -388.260805
Internal energy at 298.15 K (Hartree): -388.25068
Enthalpy at 298.15 K (Hartree): -388.249736
Free energy at 298.15 K (Hartree): -388.295286
Heat capacity at 298.15 K (cal/mol K): 37.813
Atomization energy at 0 K (kcal/mol): -2144.9688340521
Atomization energy at 298.15 K (kcal/mol): -2159.0570386111
Atomization enthalpy at 298.15 K (kcal/mol): -2172.097930649
Atomization free energy at 298.15 K (kcal/mol): -1990.60915016