Molecule SMILES: CC12CCC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.1292, 1.90098, 1.61727
Dipole moment mu (Debye): 1.4757
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 967.8292
Zero-point vibrational energy (Hartree): 0.158306
Internal energy at 0 K (Hartree): -422.982358
Internal energy at 298.15 K (Hartree): -422.974168
Enthalpy at 298.15 K (Hartree): -422.973224
Free energy at 298.15 K (Hartree): -423.014563
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1834.250222594
Atomization energy at 298.15 K (kcal/mol): -1845.9978185831
Atomization enthalpy at 298.15 K (kcal/mol): -1856.6667266011
Atomization free energy at 298.15 K (kcal/mol): -1704.9482280901