Molecule SMILES: CC1C(O)C2CCOC12
Rotational constants A, B, C (GHz): 2.21745, 1.77112, 1.38861
Dipole moment mu (Debye): 0.4879
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1044.7984
Zero-point vibrational energy (Hartree): 0.183588
Internal energy at 0 K (Hartree): -424.220981
Internal energy at 298.15 K (Hartree): -424.212353
Enthalpy at 298.15 K (Hartree): -424.211409
Free energy at 298.15 K (Hartree): -424.254083
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -1983.6456827871
Atomization energy at 298.15 K (kcal/mol): -1996.895535322
Atomization enthalpy at 298.15 K (kcal/mol): -2008.75043535
Atomization free energy at 298.15 K (kcal/mol): -1841.535602084