Molecule SMILES: C1OC11CC2NC12
Rotational constants A, B, C (GHz): 6.19385, 2.36333, 2.12748
Dipole moment mu (Debye): 1.5242
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 639.4105
Zero-point vibrational energy (Hartree): 0.113992
Internal energy at 0 K (Hartree): -324.497693
Internal energy at 298.15 K (Hartree): -324.491951
Enthalpy at 298.15 K (Hartree): -324.491007
Free energy at 298.15 K (Hartree): -324.527017
Heat capacity at 298.15 K (cal/mol K): 22.394
Atomization energy at 0 K (kcal/mol): -1326.2289763381
Atomization energy at 298.15 K (kcal/mol): -1335.068695621
Atomization enthalpy at 298.15 K (kcal/mol): -1342.773878632
Atomization free energy at 298.15 K (kcal/mol): -1233.377724626