Molecule SMILES: OC1COCC11CN1
Rotational constants A, B, C (GHz): 3.09916, 2.06711, 1.56014
Dipole moment mu (Debye): 0.6157
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 853.2251
Zero-point vibrational energy (Hartree): 0.143487
Internal energy at 0 K (Hartree): -400.964417
Internal energy at 298.15 K (Hartree): -400.957077
Enthalpy at 298.15 K (Hartree): -400.956133
Free energy at 298.15 K (Hartree): -400.996387
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1578.2359632291
Atomization energy at 298.15 K (kcal/mol): -1588.738581362
Atomization enthalpy at 298.15 K (kcal/mol): -1598.222124879
Atomization free energy at 298.15 K (kcal/mol): -1464.2909964821