Molecule SMILES: CC12C3OC3C1(O)C2O
Rotational constants A, B, C (GHz): 2.59943, 1.62592, 1.35121
Dipole moment mu (Debye): 0.5131
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 994.0094
Zero-point vibrational energy (Hartree): 0.134016
Internal energy at 0 K (Hartree): -458.893847
Internal energy at 298.15 K (Hartree): -458.885471
Enthalpy at 298.15 K (Hartree): -458.884527
Free energy at 298.15 K (Hartree): -458.926222
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1642.3755406461
Atomization energy at 298.15 K (kcal/mol): -1652.228686964
Atomization enthalpy at 298.15 K (kcal/mol): -1661.711602972
Atomization free energy at 298.15 K (kcal/mol): -1526.295160772