Molecule SMILES: C1OC23CN(C2)CC13
Rotational constants A, B, C (GHz): 4.01861, 2.29007, 1.95508
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 739.3969
Zero-point vibrational energy (Hartree): 0.145501
Internal energy at 0 K (Hartree): -363.764228
Internal energy at 298.15 K (Hartree): -363.758512
Enthalpy at 298.15 K (Hartree): -363.757568
Free energy at 298.15 K (Hartree): -363.793649
Heat capacity at 298.15 K (cal/mol K): 24.275
Atomization energy at 0 K (kcal/mol): -1589.291416791
Atomization energy at 298.15 K (kcal/mol): -1600.813737049
Atomization enthalpy at 298.15 K (kcal/mol): -1610.297280566
Atomization free energy at 298.15 K (kcal/mol): -1474.002953275