Molecule SMILES: COC1C2CC1C(C)C2
Rotational constants A, B, C (GHz): 2.94116, 1.19192, 1.08997
Dipole moment mu (Debye): 0.9786
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1270.3984
Zero-point vibrational energy (Hartree): 0.206897
Internal energy at 0 K (Hartree): -388.273748
Internal energy at 298.15 K (Hartree): -388.264924
Enthalpy at 298.15 K (Hartree): -388.26398
Free energy at 298.15 K (Hartree): -388.307016
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -2153.0906830391
Atomization energy at 298.15 K (kcal/mol): -2167.995276807
Atomization enthalpy at 298.15 K (kcal/mol): -2181.036168845
Atomization free energy at 298.15 K (kcal/mol): -1997.96983073