Molecule SMILES: C1OC1C1CCCCC1
Rotational constants A, B, C (GHz): 3.55036, 0.98738, 0.83017
Dipole moment mu (Debye): 1.7938
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 1445.0437
Zero-point vibrational energy (Hartree): 0.208027
Internal energy at 0 K (Hartree): -388.296034
Internal energy at 298.15 K (Hartree): -388.287467
Enthalpy at 298.15 K (Hartree): -388.286523
Free energy at 298.15 K (Hartree): -388.329458
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -2167.0753486131
Atomization energy at 298.15 K (kcal/mol): -2182.1412121941
Atomization enthalpy at 298.15 K (kcal/mol): -2195.182104232
Atomization free energy at 298.15 K (kcal/mol): -2012.052387708