Molecule SMILES: COC(C)C1CC(C)O1
Rotational constants A, B, C (GHz): 3.11224, 0.91273, 0.82073
Dipole moment mu (Debye): 1.3209
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1541.9238
Zero-point vibrational energy (Hartree): 0.20322
Internal energy at 0 K (Hartree): -425.409839
Internal energy at 298.15 K (Hartree): -425.399251
Enthalpy at 298.15 K (Hartree): -425.398307
Free energy at 298.15 K (Hartree): -425.44627
Heat capacity at 298.15 K (cal/mol K): 38.023
Atomization energy at 0 K (kcal/mol): -2101.813157595
Atomization energy at 298.15 K (kcal/mol): -2115.610197978
Atomization enthalpy at 298.15 K (kcal/mol): -2128.651090016
Atomization free energy at 298.15 K (kcal/mol): -1948.4210925811