Molecule SMILES: CC1CC(O)C2OCC12
Rotational constants A, B, C (GHz): 2.49227, 1.57047, 1.1517
Dipole moment mu (Debye): 2.772
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1130.1192
Zero-point vibrational energy (Hartree): 0.184204
Internal energy at 0 K (Hartree): -424.224914
Internal energy at 298.15 K (Hartree): -424.216657
Enthalpy at 298.15 K (Hartree): -424.215713
Free energy at 298.15 K (Hartree): -424.25749
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1986.1136756841
Atomization energy at 298.15 K (kcal/mol): -1999.596334058
Atomization enthalpy at 298.15 K (kcal/mol): -2011.4512340861
Atomization free energy at 298.15 K (kcal/mol): -1843.673525247