Molecule SMILES: CCC1(C(O1)(C)C)CC
Rotational constants A, B, C (GHz): 1.78978, 1.47154, 1.01043
Dipole moment mu (Debye): 1.6725
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1370.1663
Zero-point vibrational energy (Hartree): 0.225481
Internal energy at 0 K (Hartree): -389.495594
Internal energy at 298.15 K (Hartree): -389.4842
Enthalpy at 298.15 K (Hartree): -389.483255
Free energy at 298.15 K (Hartree): -389.531687
Heat capacity at 298.15 K (cal/mol K): 42.137
Atomization energy at 0 K (kcal/mol): -2291.958424739
Atomization energy at 298.15 K (kcal/mol): -2307.0274258651
Atomization enthalpy at 298.15 K (kcal/mol): -2321.253682404
Atomization free energy at 298.15 K (kcal/mol): -2125.239323583