Molecule SMILES: CCC1OC(C)C1C
Rotational constants A, B, C (GHz): 3.15018, 1.44187, 1.17712
Dipole moment mu (Debye): 1.598
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1149.2025
Zero-point vibrational energy (Hartree): 0.198947
Internal energy at 0 K (Hartree): -350.204527
Internal energy at 298.15 K (Hartree): -350.195035
Enthalpy at 298.15 K (Hartree): -350.194091
Free energy at 298.15 K (Hartree): -350.239065
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -2013.501933498
Atomization energy at 298.15 K (kcal/mol): -2027.0981710011
Atomization enthalpy at 298.15 K (kcal/mol): -2039.546694543
Atomization free energy at 298.15 K (kcal/mol): -1868.305136024