Molecule SMILES: O=C1C2CC11OCC1C2
Rotational constants A, B, C (GHz): 2.49961, 1.92954, 1.6053
Dipole moment mu (Debye): 3.651
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 906.5856
Zero-point vibrational energy (Hartree): 0.137697
Internal energy at 0 K (Hartree): -421.769288
Internal energy at 298.15 K (Hartree): -421.762548
Enthalpy at 298.15 K (Hartree): -421.761603
Free energy at 298.15 K (Hartree): -421.8002
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1700.8894998781
Atomization energy at 298.15 K (kcal/mol): -1711.7698784291
Atomization enthalpy at 298.15 K (kcal/mol): -1721.252166928
Atomization free energy at 298.15 K (kcal/mol): -1584.1470980091