Molecule SMILES: CC1OC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.49252, 2.06007, 1.49308
Dipole moment mu (Debye): 4.5476
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 853.5229
Zero-point vibrational energy (Hartree): 0.131645
Internal energy at 0 K (Hartree): -383.781156
Internal energy at 298.15 K (Hartree): -383.774272
Enthalpy at 298.15 K (Hartree): -383.773328
Free energy at 298.15 K (Hartree): -383.812122
Heat capacity at 298.15 K (cal/mol K): 26.466
Atomization energy at 0 K (kcal/mol): -1612.1848276381
Atomization energy at 298.15 K (kcal/mol): -1622.08566464
Atomization enthalpy at 298.15 K (kcal/mol): -1630.976212152
Atomization free energy at 298.15 K (kcal/mol): -1504.60342966