Molecule SMILES: CC1C2(O)COC12CO
Rotational constants A, B, C (GHz): 2.14337, 1.36028, 1.21481
Dipole moment mu (Debye): 2.4188
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1160.2693
Zero-point vibrational energy (Hartree): 0.157013
Internal energy at 0 K (Hartree): -460.108492
Internal energy at 298.15 K (Hartree): -460.0989
Enthalpy at 298.15 K (Hartree): -460.097956
Free energy at 298.15 K (Hartree): -460.143004
Heat capacity at 298.15 K (cal/mol K): 35.259
Atomization energy at 0 K (kcal/mol): -1776.7245900371
Atomization energy at 298.15 K (kcal/mol): -1787.591790899
Atomization enthalpy at 298.15 K (kcal/mol): -1798.260698917
Atomization free energy at 298.15 K (kcal/mol): -1648.6142351241