Molecule SMILES: CCC(C)(O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.39672, 1.18647, 1.11796
Dipole moment mu (Debye): 1.3243
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1317.5936
Zero-point vibrational energy (Hartree): 0.226398
Internal energy at 0 K (Hartree): -389.485031
Internal energy at 298.15 K (Hartree): -389.474183
Enthalpy at 298.15 K (Hartree): -389.473239
Free energy at 298.15 K (Hartree): -389.519995
Heat capacity at 298.15 K (cal/mol K): 42.194
Atomization energy at 0 K (kcal/mol): -2285.330047172
Atomization energy at 298.15 K (kcal/mol): -2300.741668212
Atomization enthalpy at 298.15 K (kcal/mol): -2314.96855226
Atomization free energy at 298.15 K (kcal/mol): -2117.902488355