Molecule SMILES: CC1(C)CCCC1CO
Rotational constants A, B, C (GHz): 2.08948, 1.32977, 1.0263
Dipole moment mu (Debye): 1.2549
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1325.2094
Zero-point vibrational energy (Hartree): 0.228895
Internal energy at 0 K (Hartree): -389.509425
Internal energy at 298.15 K (Hartree): -389.499091
Enthalpy at 298.15 K (Hartree): -389.498146
Free energy at 298.15 K (Hartree): -389.544341
Heat capacity at 298.15 K (cal/mol K): 39.433
Atomization energy at 0 K (kcal/mol): -2300.6375017181
Atomization energy at 298.15 K (kcal/mol): -2316.3716623841
Atomization enthalpy at 298.15 K (kcal/mol): -2330.597918923
Atomization free energy at 298.15 K (kcal/mol): -2133.179822469