Molecule SMILES: N=C1OCC23CC(N2)C13
Rotational constants A, B, C (GHz): 3.2255, 1.72047, 1.37533
Dipole moment mu (Debye): 4.2548
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 948.0899
Zero-point vibrational energy (Hartree): 0.138903
Internal energy at 0 K (Hartree): -417.92528
Internal energy at 298.15 K (Hartree): -417.918706
Enthalpy at 298.15 K (Hartree): -417.917762
Free energy at 298.15 K (Hartree): -417.956072
Heat capacity at 298.15 K (cal/mol K): 27.016
Atomization energy at 0 K (kcal/mol): -1637.900773967
Atomization energy at 298.15 K (kcal/mol): -1648.884691503
Atomization enthalpy at 298.15 K (kcal/mol): -1658.367607511
Atomization free energy at 298.15 K (kcal/mol): -1520.722880852