Molecule SMILES: CCC12CC1OCOC2
Rotational constants A, B, C (GHz): 3.1332, 1.26257, 1.06525
Dipole moment mu (Debye): 1.9528
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1210.7447
Zero-point vibrational energy (Hartree): 0.183551
Internal energy at 0 K (Hartree): -424.213863
Internal energy at 298.15 K (Hartree): -424.20535
Enthalpy at 298.15 K (Hartree): -424.204405
Free energy at 298.15 K (Hartree): -424.246886
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1979.1790737251
Atomization energy at 298.15 K (kcal/mol): -1992.5010897951
Atomization enthalpy at 298.15 K (kcal/mol): -2004.3553623141
Atomization free energy at 298.15 K (kcal/mol): -1837.0194198111