Molecule SMILES: O=C1CC23COC2C1C3
Rotational constants A, B, C (GHz): 3.30636, 1.5429, 1.42307
Dipole moment mu (Debye): 3.7033
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 953.1495
Zero-point vibrational energy (Hartree): 0.136967
Internal energy at 0 K (Hartree): -421.73192
Internal energy at 298.15 K (Hartree): -421.725275
Enthalpy at 298.15 K (Hartree): -421.72433
Free energy at 298.15 K (Hartree): -421.762744
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1677.4407435661
Atomization energy at 298.15 K (kcal/mol): -1688.380735472
Atomization enthalpy at 298.15 K (kcal/mol): -1697.863023971
Atomization free energy at 298.15 K (kcal/mol): -1560.6431209051