Molecule SMILES: CC1OC2C(OC12)C=O
Rotational constants A, B, C (GHz): 4.2811, 1.11391, 1.01891
Dipole moment mu (Debye): 2.1796
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1181.7954
Zero-point vibrational energy (Hartree): 0.134073
Internal energy at 0 K (Hartree): -458.923892
Internal energy at 298.15 K (Hartree): -458.915676
Enthalpy at 298.15 K (Hartree): -458.914732
Free energy at 298.15 K (Hartree): -458.957264
Heat capacity at 298.15 K (cal/mol K): 29.913
Atomization energy at 0 K (kcal/mol): -1661.2290485511
Atomization energy at 298.15 K (kcal/mol): -1671.1825963091
Atomization enthalpy at 298.15 K (kcal/mol): -1680.6655123171
Atomization free energy at 298.15 K (kcal/mol): -1545.7742951501