Molecule SMILES: C1C2CCOC12
Rotational constants A, B, C (GHz): 5.9367, 4.46406, 3.25447
Dipole moment mu (Debye): 1.3987
Isotropic polarizability alpha (Bohr^3): 51.92
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 466.8514
Zero-point vibrational energy (Hartree): 0.121999
Internal energy at 0 K (Hartree): -270.417842
Internal energy at 298.15 K (Hartree): -270.412868
Enthalpy at 298.15 K (Hartree): -270.411924
Free energy at 298.15 K (Hartree): -270.445903
Heat capacity at 298.15 K (cal/mol K): 19.348
Atomization energy at 0 K (kcal/mol): -1328.573977471
Atomization energy at 298.15 K (kcal/mol): -1337.895623666
Atomization enthalpy at 298.15 K (kcal/mol): -1345.601434186
Atomization free energy at 298.15 K (kcal/mol): -1237.67992633