Molecule SMILES: CC1OCC2CN2C1C
Rotational constants A, B, C (GHz): 2.42442, 1.72065, 1.18916
Dipole moment mu (Debye): 0.4709
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1120.5641
Zero-point vibrational energy (Hartree): 0.195373
Internal energy at 0 K (Hartree): -404.325254
Internal energy at 298.15 K (Hartree): -404.316691
Enthalpy at 298.15 K (Hartree): -404.315746
Free energy at 298.15 K (Hartree): -404.358092
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -2036.806990249
Atomization energy at 298.15 K (kcal/mol): -2050.986183613
Atomization enthalpy at 298.15 K (kcal/mol): -2063.433452137
Atomization free energy at 298.15 K (kcal/mol): -1887.793683037