Molecule SMILES: CC1CC11CCC1CO
Rotational constants A, B, C (GHz): 2.69257, 1.05533, 0.93428
Dipole moment mu (Debye): 1.3574
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1397.6153
Zero-point vibrational energy (Hartree): 0.204757
Internal energy at 0 K (Hartree): -388.264015
Internal energy at 298.15 K (Hartree): -388.254032
Enthalpy at 298.15 K (Hartree): -388.253088
Free energy at 298.15 K (Hartree): -388.299218
Heat capacity at 298.15 K (cal/mol K): 37.255
Atomization energy at 0 K (kcal/mol): -2146.983137942
Atomization energy at 298.15 K (kcal/mol): -2161.1604487791
Atomization enthalpy at 298.15 K (kcal/mol): -2174.201340817
Atomization free energy at 298.15 K (kcal/mol): -1993.0765155481