Molecule SMILES: CC1CC(=O)C1OC=O
Rotational constants A, B, C (GHz): 2.61065, 1.20927, 0.9306
Dipole moment mu (Debye): 4.9896
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1257.9113
Zero-point vibrational energy (Hartree): 0.133217
Internal energy at 0 K (Hartree): -458.989128
Internal energy at 298.15 K (Hartree): -458.97995
Enthalpy at 298.15 K (Hartree): -458.979006
Free energy at 298.15 K (Hartree): -459.024082
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1702.1652256751
Atomization energy at 298.15 K (kcal/mol): -1711.515109775
Atomization enthalpy at 298.15 K (kcal/mol): -1720.9980257831
Atomization free energy at 298.15 K (kcal/mol): -1587.7031915121