Molecule SMILES: CC1(CO)CC1CCO
Rotational constants A, B, C (GHz): 4.38458, 0.65643, 0.62646
Dipole moment mu (Debye): 1.901
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1838.1272
Zero-point vibrational energy (Hartree): 0.203359
Internal energy at 0 K (Hartree): -425.404832
Internal energy at 298.15 K (Hartree): -425.393715
Enthalpy at 298.15 K (Hartree): -425.392771
Free energy at 298.15 K (Hartree): -425.441402
Heat capacity at 298.15 K (cal/mol K): 39.982
Atomization energy at 0 K (kcal/mol): -2098.6712200321
Atomization energy at 298.15 K (kcal/mol): -2112.136308154
Atomization enthalpy at 298.15 K (kcal/mol): -2125.177200192
Atomization free energy at 298.15 K (kcal/mol): -1945.366378769