Molecule SMILES: CCC1CCCC1O
Rotational constants A, B, C (GHz): 3.2566, 1.49107, 1.20237
Dipole moment mu (Debye): 1.3491
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1110.1347
Zero-point vibrational energy (Hartree): 0.201154
Internal energy at 0 K (Hartree): -350.226139
Internal energy at 298.15 K (Hartree): -350.217142
Enthalpy at 298.15 K (Hartree): -350.216198
Free energy at 298.15 K (Hartree): -350.260141
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -2027.063658006
Atomization energy at 298.15 K (kcal/mol): -2040.9705124641
Atomization enthalpy at 298.15 K (kcal/mol): -2053.419036006
Atomization free energy at 298.15 K (kcal/mol): -1881.530515708