Molecule SMILES: N=C1OCC2CN3C2C13
Rotational constants A, B, C (GHz): 2.88935, 1.89871, 1.43091
Dipole moment mu (Debye): 3.9996
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 922.604
Zero-point vibrational energy (Hartree): 0.139324
Internal energy at 0 K (Hartree): -417.972499
Internal energy at 298.15 K (Hartree): -417.965832
Enthalpy at 298.15 K (Hartree): -417.964888
Free energy at 298.15 K (Hartree): -418.003532
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1667.5311214381
Atomization energy at 298.15 K (kcal/mol): -1678.456680637
Atomization enthalpy at 298.15 K (kcal/mol): -1687.939596645
Atomization free energy at 298.15 K (kcal/mol): -1550.504457992