Molecule SMILES: CCC(C(C)O)C1CO1
Rotational constants A, B, C (GHz): 1.83988, 1.37125, 0.88454
Dipole moment mu (Debye): 1.3506
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1395.3226
Zero-point vibrational energy (Hartree): 0.203448
Internal energy at 0 K (Hartree): -425.405699
Internal energy at 298.15 K (Hartree): -425.394985
Enthalpy at 298.15 K (Hartree): -425.394041
Free energy at 298.15 K (Hartree): -425.441853
Heat capacity at 298.15 K (cal/mol K): 39.136
Atomization energy at 0 K (kcal/mol): -2099.2152703351
Atomization energy at 298.15 K (kcal/mol): -2112.9332445841
Atomization enthalpy at 298.15 K (kcal/mol): -2125.9741366221
Atomization free energy at 298.15 K (kcal/mol): -1945.649385328