Molecule SMILES: OC1C2COC12C1CN1
Rotational constants A, B, C (GHz): 3.18203, 1.2943, 1.15651
Dipole moment mu (Debye): 2.4187
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1112.9291
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -439.00115
Internal energy at 298.15 K (Hartree): -438.993094
Enthalpy at 298.15 K (Hartree): -438.99215
Free energy at 298.15 K (Hartree): -439.033933
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1697.4382003781
Atomization energy at 298.15 K (kcal/mol): -1708.38070232
Atomization enthalpy at 298.15 K (kcal/mol): -1718.456614333
Atomization free energy at 298.15 K (kcal/mol): -1574.876280043