Molecule SMILES: CCC1OC1(C)C(C)C
Rotational constants A, B, C (GHz): 3.05767, 0.87439, 0.85743
Dipole moment mu (Debye): 1.6568
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1586.9183
Zero-point vibrational energy (Hartree): 0.225612
Internal energy at 0 K (Hartree): -389.494783
Internal energy at 298.15 K (Hartree): -389.48335
Enthalpy at 298.15 K (Hartree): -389.482406
Free energy at 298.15 K (Hartree): -389.531634
Heat capacity at 298.15 K (cal/mol K): 41.75
Atomization energy at 0 K (kcal/mol): -2291.44951494
Atomization energy at 298.15 K (kcal/mol): -2306.494043215
Atomization enthalpy at 298.15 K (kcal/mol): -2320.720927263
Atomization free energy at 298.15 K (kcal/mol): -2125.206065606