Molecule SMILES: CC1C2C(C)OCC12C
Rotational constants A, B, C (GHz): 2.38123, 1.4552, 1.26089
Dipole moment mu (Debye): 1.4169
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1176.2488
Zero-point vibrational energy (Hartree): 0.20573
Internal energy at 0 K (Hartree): -388.29822
Internal energy at 298.15 K (Hartree): -388.288866
Enthalpy at 298.15 K (Hartree): -388.287921
Free energy at 298.15 K (Hartree): -388.331444
Heat capacity at 298.15 K (cal/mol K): 36.457
Atomization energy at 0 K (kcal/mol): -2168.4470832871
Atomization energy at 298.15 K (kcal/mol): -2183.0190972851
Atomization enthalpy at 298.15 K (kcal/mol): -2196.059361814
Atomization free energy at 298.15 K (kcal/mol): -2013.298620582