Molecule SMILES: CCC(C)CCOC=O
Rotational constants A, B, C (GHz): 4.90848, 0.52615, 0.50408
Dipole moment mu (Debye): 4.3192
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 2214.9692
Zero-point vibrational energy (Hartree): 0.203232
Internal energy at 0 K (Hartree): -425.459946
Internal energy at 298.15 K (Hartree): -425.448744
Enthalpy at 298.15 K (Hartree): -425.4478
Free energy at 298.15 K (Hartree): -425.498059
Heat capacity at 298.15 K (cal/mol K): 38.806
Atomization energy at 0 K (kcal/mol): -2133.2557510581
Atomization energy at 298.15 K (kcal/mol): -2146.6675009151
Atomization enthalpy at 298.15 K (kcal/mol): -2159.708392953
Atomization free energy at 298.15 K (kcal/mol): -1980.9191561821