Molecule SMILES: CCCC(CO)C(C)C
Rotational constants A, B, C (GHz): 1.72153, 0.96496, 0.74314
Dipole moment mu (Debye): 1.318
Isotropic polarizability alpha (Bohr^3): 92.64
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1747.3062
Zero-point vibrational energy (Hartree): 0.249682
Internal energy at 0 K (Hartree): -390.700018
Internal energy at 298.15 K (Hartree): -390.687849
Enthalpy at 298.15 K (Hartree): -390.686905
Free energy at 298.15 K (Hartree): -390.737791
Heat capacity at 298.15 K (cal/mol K): 44.026
Atomization energy at 0 K (kcal/mol): -2419.8937046411
Atomization energy at 298.15 K (kcal/mol): -2436.2534917801
Atomization enthalpy at 298.15 K (kcal/mol): -2451.666367838
Atomization free energy at 298.15 K (kcal/mol): -2240.8578568331