Molecule SMILES: CC(C)(C)CCCC=O
Rotational constants A, B, C (GHz): 3.68312, 0.58266, 0.57961
Dipole moment mu (Debye): 2.8769
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 2050.5483
Zero-point vibrational energy (Hartree): 0.225069
Internal energy at 0 K (Hartree): -389.517195
Internal energy at 298.15 K (Hartree): -389.505579
Enthalpy at 298.15 K (Hartree): -389.504635
Free energy at 298.15 K (Hartree): -389.554888
Heat capacity at 298.15 K (cal/mol K): 41.873
Atomization energy at 0 K (kcal/mol): -2305.5132466481
Atomization energy at 298.15 K (kcal/mol): -2320.4429407761
Atomization enthalpy at 298.15 K (kcal/mol): -2334.669824824
Atomization free energy at 298.15 K (kcal/mol): -2139.7981598921