Molecule SMILES: O=C1C2CC3COC2C13
Rotational constants A, B, C (GHz): 3.73068, 1.54481, 1.48649
Dipole moment mu (Debye): 2.4068
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 920.2282
Zero-point vibrational energy (Hartree): 0.139252
Internal energy at 0 K (Hartree): -421.829244
Internal energy at 298.15 K (Hartree): -421.822982
Enthalpy at 298.15 K (Hartree): -421.822038
Free energy at 298.15 K (Hartree): -421.859729
Heat capacity at 298.15 K (cal/mol K): 25.997
Atomization energy at 0 K (kcal/mol): -1738.5124294821
Atomization energy at 298.15 K (kcal/mol): -1749.6927573351
Atomization enthalpy at 298.15 K (kcal/mol): -1759.175673343
Atomization free energy at 298.15 K (kcal/mol): -1621.5020812701