Molecule SMILES: CCCCC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.27041, 0.67625, 0.65398
Dipole moment mu (Debye): 2.7092
Isotropic polarizability alpha (Bohr^3): 90.41
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1886.4185
Zero-point vibrational energy (Hartree): 0.225217
Internal energy at 0 K (Hartree): -389.518728
Internal energy at 298.15 K (Hartree): -389.50693
Enthalpy at 298.15 K (Hartree): -389.505986
Free energy at 298.15 K (Hartree): -389.556671
Heat capacity at 298.15 K (cal/mol K): 41.983
Atomization energy at 0 K (kcal/mol): -2306.4752179451
Atomization energy at 298.15 K (kcal/mol): -2321.2907054351
Atomization enthalpy at 298.15 K (kcal/mol): -2335.517589483
Atomization free energy at 298.15 K (kcal/mol): -2140.9170084391