Molecule SMILES: CC1C2C3OC1C23O
Rotational constants A, B, C (GHz): 4.18441, 1.85954, 1.66476
Dipole moment mu (Debye): 0.871
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 822.7974
Zero-point vibrational energy (Hartree): 0.13009
Internal energy at 0 K (Hartree): -383.664334
Internal energy at 298.15 K (Hartree): -383.657449
Enthalpy at 298.15 K (Hartree): -383.656504
Free energy at 298.15 K (Hartree): -383.694969
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1538.8779712401
Atomization energy at 298.15 K (kcal/mol): -1548.778180733
Atomization enthalpy at 298.15 K (kcal/mol): -1557.668100736
Atomization free energy at 298.15 K (kcal/mol): -1431.0888677831