Molecule SMILES: COC1CC2C(C)C12C
Rotational constants A, B, C (GHz): 2.15716, 1.35314, 1.18318
Dipole moment mu (Debye): 0.9936
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1250.8623
Zero-point vibrational energy (Hartree): 0.204224
Internal energy at 0 K (Hartree): -388.260765
Internal energy at 298.15 K (Hartree): -388.250755
Enthalpy at 298.15 K (Hartree): -388.249811
Free energy at 298.15 K (Hartree): -388.295258
Heat capacity at 298.15 K (cal/mol K): 37.398
Atomization energy at 0 K (kcal/mol): -2144.943733692
Atomization energy at 298.15 K (kcal/mol): -2159.1041017861
Atomization enthalpy at 298.15 K (kcal/mol): -2172.144993824
Atomization free energy at 298.15 K (kcal/mol): -1990.5915799081