Molecule SMILES: CC1OC(=O)CC1(C)C
Rotational constants A, B, C (GHz): 2.31011, 1.46982, 1.17565
Dipole moment mu (Debye): 4.46
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1163.2306
Zero-point vibrational energy (Hartree): 0.181659
Internal energy at 0 K (Hartree): -424.29209
Internal energy at 298.15 K (Hartree): -424.282883
Enthalpy at 298.15 K (Hartree): -424.281939
Free energy at 298.15 K (Hartree): -424.325427
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -2028.267220268
Atomization energy at 298.15 K (kcal/mol): -2041.1537450921
Atomization enthalpy at 298.15 K (kcal/mol): -2053.0086451201
Atomization free energy at 298.15 K (kcal/mol): -1886.30460418