Molecule SMILES: CCC1OC2CC2(C)O1
Rotational constants A, B, C (GHz): 3.79894, 1.08413, 0.97008
Dipole moment mu (Debye): 1.0283
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1322.9244
Zero-point vibrational energy (Hartree): 0.181036
Internal energy at 0 K (Hartree): -424.221393
Internal energy at 298.15 K (Hartree): -424.212237
Enthalpy at 298.15 K (Hartree): -424.211293
Free energy at 298.15 K (Hartree): -424.255273
Heat capacity at 298.15 K (cal/mol K): 34.711
Atomization energy at 0 K (kcal/mol): -1983.904216495
Atomization energy at 298.15 K (kcal/mol): -1996.8227442781
Atomization enthalpy at 298.15 K (kcal/mol): -2008.677644306
Atomization free energy at 298.15 K (kcal/mol): -1842.282337794