Molecule SMILES: OC12CC1C1OC21C=O
Rotational constants A, B, C (GHz): 3.02516, 1.51451, 1.16241
Dipole moment mu (Debye): 3.5398
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1024.3441
Zero-point vibrational energy (Hartree): 0.109828
Internal energy at 0 K (Hartree): -457.677471
Internal energy at 298.15 K (Hartree): -457.669656
Enthalpy at 298.15 K (Hartree): -457.668712
Free energy at 298.15 K (Hartree): -457.70971
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1506.9402731761
Atomization energy at 298.15 K (kcal/mol): -1515.368346555
Atomization enthalpy at 298.15 K (kcal/mol): -1523.665270553
Atomization free energy at 298.15 K (kcal/mol): -1404.14551385