Molecule SMILES: CCC(CO)C(C)(C)C
Rotational constants A, B, C (GHz): 1.65646, 1.32448, 0.93229
Dipole moment mu (Debye): 1.3301
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1475.0837
Zero-point vibrational energy (Hartree): 0.249189
Internal energy at 0 K (Hartree): -390.695833
Internal energy at 298.15 K (Hartree): -390.6839
Enthalpy at 298.15 K (Hartree): -390.682955
Free energy at 298.15 K (Hartree): -390.732167
Heat capacity at 298.15 K (cal/mol K): 44.907
Atomization energy at 0 K (kcal/mol): -2417.267579476
Atomization energy at 298.15 K (kcal/mol): -2433.7754587391
Atomization enthalpy at 298.15 K (kcal/mol): -2449.187707288
Atomization free energy at 298.15 K (kcal/mol): -2237.328746217