Molecule SMILES: OC1CC11C2C3CN2C13
Rotational constants A, B, C (GHz): 4.3227, 1.22584, 1.12059
Dipole moment mu (Debye): 0.7315
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1114.2575
Zero-point vibrational energy (Hartree): 0.147093
Internal energy at 0 K (Hartree): -401.809616
Internal energy at 298.15 K (Hartree): -401.801929
Enthalpy at 298.15 K (Hartree): -401.800985
Free energy at 298.15 K (Hartree): -401.841912
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1713.9247443351
Atomization energy at 298.15 K (kcal/mol): -1725.099424607
Atomization enthalpy at 298.15 K (kcal/mol): -1735.17533662
Atomization free energy at 298.15 K (kcal/mol): -1591.3132507891