Molecule SMILES: O=C1CC2CC11OCC21
Rotational constants A, B, C (GHz): 2.41787, 2.14811, 1.55821
Dipole moment mu (Debye): 4.0585
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 897.2515
Zero-point vibrational energy (Hartree): 0.136909
Internal energy at 0 K (Hartree): -421.728838
Internal energy at 298.15 K (Hartree): -421.722135
Enthalpy at 298.15 K (Hartree): -421.72119
Free energy at 298.15 K (Hartree): -421.759648
Heat capacity at 298.15 K (cal/mol K): 27.729
Atomization energy at 0 K (kcal/mol): -1675.5067608281
Atomization energy at 298.15 K (kcal/mol): -1686.410357212
Atomization enthalpy at 298.15 K (kcal/mol): -1695.892645711
Atomization free energy at 298.15 K (kcal/mol): -1558.7003530411