Molecule SMILES: CCC(C)(C)C(C)C=O
Rotational constants A, B, C (GHz): 2.47016, 1.02839, 0.91314
Dipole moment mu (Debye): 2.7947
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1457.8733
Zero-point vibrational energy (Hartree): 0.225212
Internal energy at 0 K (Hartree): -389.510831
Internal energy at 298.15 K (Hartree): -389.499218
Enthalpy at 298.15 K (Hartree): -389.498274
Free energy at 298.15 K (Hartree): -389.547681
Heat capacity at 298.15 K (cal/mol K): 42.563
Atomization energy at 0 K (kcal/mol): -2301.5197793721
Atomization energy at 298.15 K (kcal/mol): -2316.4513560271
Atomization enthalpy at 298.15 K (kcal/mol): -2330.678240075
Atomization free energy at 298.15 K (kcal/mol): -2135.2757025291