Molecule SMILES: CC1C(O)C2OC12CO
Rotational constants A, B, C (GHz): 2.95229, 1.27103, 1.05943
Dipole moment mu (Debye): 1.2559
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1175.1132
Zero-point vibrational energy (Hartree): 0.157595
Internal energy at 0 K (Hartree): -460.1202
Internal energy at 298.15 K (Hartree): -460.110923
Enthalpy at 298.15 K (Hartree): -460.109978
Free energy at 298.15 K (Hartree): -460.154382
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1784.0714654091
Atomization energy at 298.15 K (kcal/mol): -1795.136331606
Atomization enthalpy at 298.15 K (kcal/mol): -1805.804612115
Atomization free energy at 298.15 K (kcal/mol): -1655.754032526