Molecule SMILES: O=C1C2CC3OCC1C23
Rotational constants A, B, C (GHz): 2.69743, 1.93078, 1.47932
Dipole moment mu (Debye): 2.7474
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 913.4329
Zero-point vibrational energy (Hartree): 0.137746
Internal energy at 0 K (Hartree): -421.821118
Internal energy at 298.15 K (Hartree): -421.814273
Enthalpy at 298.15 K (Hartree): -421.813329
Free energy at 298.15 K (Hartree): -421.852929
Heat capacity at 298.15 K (cal/mol K): 26.798
Atomization energy at 0 K (kcal/mol): -1733.4132913481
Atomization energy at 298.15 K (kcal/mol): -1744.2277814541
Atomization enthalpy at 298.15 K (kcal/mol): -1753.710697462
Atomization free energy at 298.15 K (kcal/mol): -1617.2350200701