Molecule SMILES: CCCC(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.64897, 0.84468, 0.7706
Dipole moment mu (Debye): 1.3516
Isotropic polarizability alpha (Bohr^3): 92.39
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1711.4309
Zero-point vibrational energy (Hartree): 0.248724
Internal energy at 0 K (Hartree): -390.708436
Internal energy at 298.15 K (Hartree): -390.696335
Enthalpy at 298.15 K (Hartree): -390.695391
Free energy at 298.15 K (Hartree): -390.745424
Heat capacity at 298.15 K (cal/mol K): 45.11
Atomization energy at 0 K (kcal/mol): -2425.1760754031
Atomization energy at 298.15 K (kcal/mol): -2441.578533154
Atomization enthalpy at 298.15 K (kcal/mol): -2456.991409212
Atomization free energy at 298.15 K (kcal/mol): -2245.6476330301