Molecule SMILES: CCC1CC2OCOC12
Rotational constants A, B, C (GHz): 3.19709, 1.19239, 1.07157
Dipole moment mu (Debye): 1.3263
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1227.7241
Zero-point vibrational energy (Hartree): 0.183661
Internal energy at 0 K (Hartree): -424.220202
Internal energy at 298.15 K (Hartree): -424.211754
Enthalpy at 298.15 K (Hartree): -424.21081
Free energy at 298.15 K (Hartree): -424.25375
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1983.156853276
Atomization energy at 298.15 K (kcal/mol): -1996.5196574311
Atomization enthalpy at 298.15 K (kcal/mol): -2008.374557459
Atomization free energy at 298.15 K (kcal/mol): -1841.3266415871