Molecule SMILES: C1CC2C1OC1CN2C1
Rotational constants A, B, C (GHz): 3.01288, 1.8256, 1.5163
Dipole moment mu (Debye): 0.1172
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 944.2293
Zero-point vibrational energy (Hartree): 0.174462
Internal energy at 0 K (Hartree): -403.095521
Internal energy at 298.15 K (Hartree): -403.088823
Enthalpy at 298.15 K (Hartree): -403.087879
Free energy at 298.15 K (Hartree): -403.126266
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1892.9900850661
Atomization energy at 298.15 K (kcal/mol): -1906.562477227
Atomization enthalpy at 298.15 K (kcal/mol): -1917.82438125
Atomization free energy at 298.15 K (kcal/mol): -1756.034363289