Molecule SMILES: C1C2CCCOC12
Rotational constants A, B, C (GHz): 3.96372, 3.14419, 2.11482
Dipole moment mu (Debye): 1.3176
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 667.0882
Zero-point vibrational energy (Hartree): 0.151039
Internal energy at 0 K (Hartree): -309.705858
Internal energy at 298.15 K (Hartree): -309.699808
Enthalpy at 298.15 K (Hartree): -309.698863
Free energy at 298.15 K (Hartree): -309.735499
Heat capacity at 298.15 K (cal/mol K): 24.068
Atomization energy at 0 K (kcal/mol): -1605.115938753
Atomization energy at 298.15 K (kcal/mol): -1616.4286710051
Atomization enthalpy at 298.15 K (kcal/mol): -1625.912214522
Atomization free energy at 298.15 K (kcal/mol): -1492.715271655