Molecule SMILES: c1conc1OC2CC2
Rotational constants A, B, C (GHz): 5.46338, 0.97629, 0.87645
Dipole moment mu (Debye): 1.6718
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1297.5654
Zero-point vibrational energy (Hartree): 0.124551
Internal energy at 0 K (Hartree): -437.853115
Internal energy at 298.15 K (Hartree): -437.845559
Enthalpy at 298.15 K (Hartree): -437.844614
Free energy at 298.15 K (Hartree): -437.886109
Heat capacity at 298.15 K (cal/mol K): 28.233
Atomization energy at 0 K (kcal/mol): -1604.887525477
Atomization energy at 298.15 K (kcal/mol): -1614.366676431
Atomization enthalpy at 298.15 K (kcal/mol): -1623.255968925
Atomization free energy at 298.15 K (kcal/mol): -1495.828971313