Molecule SMILES: CCCCC(OC)C=O
Rotational constants A, B, C (GHz): 2.52379, 0.71941, 0.587
Dipole moment mu (Debye): 1.9708
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1958.7305
Zero-point vibrational energy (Hartree): 0.20197
Internal energy at 0 K (Hartree): -425.432704
Internal energy at 298.15 K (Hartree): -425.42122
Enthalpy at 298.15 K (Hartree): -425.420275
Free energy at 298.15 K (Hartree): -425.470833
Heat capacity at 298.15 K (cal/mol K): 39.352
Atomization energy at 0 K (kcal/mol): -2116.1611508801
Atomization energy at 298.15 K (kcal/mol): -2129.3959431991
Atomization enthalpy at 298.15 K (kcal/mol): -2142.436207728
Atomization free energy at 298.15 K (kcal/mol): -1963.8345961481