Molecule SMILES: CC12OCC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.14536, 1.91816, 1.59431
Dipole moment mu (Debye): 0.5315
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 970.2672
Zero-point vibrational energy (Hartree): 0.158392
Internal energy at 0 K (Hartree): -422.982455
Internal energy at 298.15 K (Hartree): -422.974269
Enthalpy at 298.15 K (Hartree): -422.973324
Free energy at 298.15 K (Hartree): -423.014542
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1834.3110909671
Atomization energy at 298.15 K (kcal/mol): -1846.0611969921
Atomization enthalpy at 298.15 K (kcal/mol): -1856.729477501
Atomization free energy at 298.15 K (kcal/mol): -1704.9350504011