Molecule SMILES: COC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.98092, 1.70444, 1.58962
Dipole moment mu (Debye): 0.5568
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 892.993
Zero-point vibrational energy (Hartree): 0.154683
Internal energy at 0 K (Hartree): -384.926336
Internal energy at 298.15 K (Hartree): -384.919007
Enthalpy at 298.15 K (Hartree): -384.918063
Free energy at 298.15 K (Hartree): -384.957861
Heat capacity at 298.15 K (cal/mol K): 28.046
Atomization energy at 0 K (kcal/mol): -1702.943964344
Atomization energy at 298.15 K (kcal/mol): -1714.342665329
Atomization enthalpy at 298.15 K (kcal/mol): -1724.419204851
Atomization free energy at 298.15 K (kcal/mol): -1582.3423821251