Molecule SMILES: COC(=O)C1OC2CC12
Rotational constants A, B, C (GHz): 4.12329, 1.04326, 1.0352
Dipole moment mu (Debye): 2.8338
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1224.6266
Zero-point vibrational energy (Hartree): 0.134755
Internal energy at 0 K (Hartree): -458.940164
Internal energy at 298.15 K (Hartree): -458.931654
Enthalpy at 298.15 K (Hartree): -458.93071
Free energy at 298.15 K (Hartree): -458.974309
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1671.439874999
Atomization energy at 298.15 K (kcal/mol): -1681.208935111
Atomization enthalpy at 298.15 K (kcal/mol): -1690.691851119
Atomization free energy at 298.15 K (kcal/mol): -1556.470186055