Molecule SMILES: COC1OCC2CC12C
Rotational constants A, B, C (GHz): 2.45114, 1.51038, 1.12998
Dipole moment mu (Debye): 1.2351
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 1175.7763
Zero-point vibrational energy (Hartree): 0.182096
Internal energy at 0 K (Hartree): -424.220055
Internal energy at 298.15 K (Hartree): -424.210929
Enthalpy at 298.15 K (Hartree): -424.209985
Free energy at 298.15 K (Hartree): -424.253844
Heat capacity at 298.15 K (cal/mol K): 34.121
Atomization energy at 0 K (kcal/mol): -1983.0646094531
Atomization energy at 298.15 K (kcal/mol): -1996.001962506
Atomization enthalpy at 298.15 K (kcal/mol): -2007.856862534
Atomization free energy at 298.15 K (kcal/mol): -1841.385627433