Molecule SMILES: C1OC1C1CC11COC1
Rotational constants A, B, C (GHz): 3.56339, 1.00368, 0.90432
Dipole moment mu (Debye): 3.0943
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1330.0912
Zero-point vibrational energy (Hartree): 0.158645
Internal energy at 0 K (Hartree): -422.95682
Internal energy at 298.15 K (Hartree): -422.948398
Enthalpy at 298.15 K (Hartree): -422.947454
Free energy at 298.15 K (Hartree): -422.990765
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -1818.2248977521
Atomization energy at 298.15 K (kcal/mol): -1829.8269116531
Atomization enthalpy at 298.15 K (kcal/mol): -1840.495819671
Atomization free energy at 298.15 K (kcal/mol): -1690.0147689081