Molecule SMILES: CCOC12CCC1OC2
Rotational constants A, B, C (GHz): 3.37141, 1.06345, 0.94063
Dipole moment mu (Debye): 2.1647
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1346.9704
Zero-point vibrational energy (Hartree): 0.181514
Internal energy at 0 K (Hartree): -424.18525
Internal energy at 298.15 K (Hartree): -424.176163
Enthalpy at 298.15 K (Hartree): -424.175218
Free energy at 298.15 K (Hartree): -424.219677
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1961.2241587081
Atomization energy at 298.15 K (kcal/mol): -1974.185984612
Atomization enthalpy at 298.15 K (kcal/mol): -1986.040257131
Atomization free energy at 298.15 K (kcal/mol): -1819.94552743