Molecule SMILES: C1OC23CC4CC2NC134
Rotational constants A, B, C (GHz): 3.09919, 2.13211, 1.76591
Dipole moment mu (Debye): 1.0387
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 833.9198
Zero-point vibrational energy (Hartree): 0.15123
Internal energy at 0 K (Hartree): -401.823181
Internal energy at 298.15 K (Hartree): -401.817229
Enthalpy at 298.15 K (Hartree): -401.816285
Free energy at 298.15 K (Hartree): -401.852969
Heat capacity at 298.15 K (cal/mol K): 26.366
Atomization energy at 0 K (kcal/mol): -1722.43690392
Atomization energy at 298.15 K (kcal/mol): -1734.7003123071
Atomization enthalpy at 298.15 K (kcal/mol): -1744.77622432
Atomization free energy at 298.15 K (kcal/mol): -1598.251617802