Molecule SMILES: CCCCC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.76468, 0.5816, 0.5585
Dipole moment mu (Debye): 2.5056
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 2088.9808
Zero-point vibrational energy (Hartree): 0.204104
Internal energy at 0 K (Hartree): -388.312797
Internal energy at 298.15 K (Hartree): -388.302274
Enthalpy at 298.15 K (Hartree): -388.30133
Free energy at 298.15 K (Hartree): -388.349661
Heat capacity at 298.15 K (cal/mol K): 37.599
Atomization energy at 0 K (kcal/mol): -2177.59428198
Atomization energy at 298.15 K (kcal/mol): -2191.4327379571
Atomization enthalpy at 298.15 K (kcal/mol): -2204.473629995
Atomization free energy at 298.15 K (kcal/mol): -2024.7299520351