Molecule SMILES: OC1C2CCCC12O
Rotational constants A, B, C (GHz): 2.62262, 2.19213, 1.75262
Dipole moment mu (Debye): 1.0586
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 848.0336
Zero-point vibrational energy (Hartree): 0.154562
Internal energy at 0 K (Hartree): -384.931463
Internal energy at 298.15 K (Hartree): -384.923807
Enthalpy at 298.15 K (Hartree): -384.922862
Free energy at 298.15 K (Hartree): -384.962797
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1706.1612029871
Atomization energy at 298.15 K (kcal/mol): -1717.354708529
Atomization enthalpy at 298.15 K (kcal/mol): -1727.430620542
Atomization free energy at 298.15 K (kcal/mol): -1585.4397665491