Molecule SMILES: CC12COCC1(O)C2O
Rotational constants A, B, C (GHz): 2.29302, 1.60157, 1.34685
Dipole moment mu (Debye): 1.7552
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1049.207
Zero-point vibrational energy (Hartree): 0.158362
Internal energy at 0 K (Hartree): -460.142253
Internal energy at 298.15 K (Hartree): -460.133312
Enthalpy at 298.15 K (Hartree): -460.132368
Free energy at 298.15 K (Hartree): -460.175318
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1797.9099213861
Atomization energy at 298.15 K (kcal/mol): -1809.185630607
Atomization enthalpy at 298.15 K (kcal/mol): -1819.854538625
Atomization free energy at 298.15 K (kcal/mol): -1668.89156095