Molecule SMILES: CCCCC1CC1O
Rotational constants A, B, C (GHz): 5.38696, 0.76596, 0.72151
Dipole moment mu (Debye): 1.2954
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1643.0621
Zero-point vibrational energy (Hartree): 0.19898
Internal energy at 0 K (Hartree): -350.194524
Internal energy at 298.15 K (Hartree): -350.184774
Enthalpy at 298.15 K (Hartree): -350.183829
Free energy at 298.15 K (Hartree): -350.229787
Heat capacity at 298.15 K (cal/mol K): 35.313
Atomization energy at 0 K (kcal/mol): -2007.2249609711
Atomization energy at 298.15 K (kcal/mol): -2020.6593011521
Atomization enthalpy at 298.15 K (kcal/mol): -2033.107197185
Atomization free energy at 298.15 K (kcal/mol): -1862.483107522