Molecule SMILES: CC1OC2COCC12C
Rotational constants A, B, C (GHz): 2.01641, 1.77222, 1.53784
Dipole moment mu (Debye): 2.1413
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1044.6939
Zero-point vibrational energy (Hartree): 0.182887
Internal energy at 0 K (Hartree): -424.225128
Internal energy at 298.15 K (Hartree): -424.216646
Enthalpy at 298.15 K (Hartree): -424.215702
Free energy at 298.15 K (Hartree): -424.257703
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1986.24796261
Atomization energy at 298.15 K (kcal/mol): -1999.5894314591
Atomization enthalpy at 298.15 K (kcal/mol): -2011.4443314871
Atomization free energy at 298.15 K (kcal/mol): -1843.8071846641