Molecule SMILES: C1OC23CC=CC2NC13
Rotational constants A, B, C (GHz): 3.22144, 1.76743, 1.35999
Dipole moment mu (Debye): 2.3035
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 957.9123
Zero-point vibrational energy (Hartree): 0.150147
Internal energy at 0 K (Hartree): -401.907872
Internal energy at 298.15 K (Hartree): -401.901044
Enthalpy at 298.15 K (Hartree): -401.9001
Free energy at 298.15 K (Hartree): -401.93894
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1775.5812686391
Atomization energy at 298.15 K (kcal/mol): -1787.2949791421
Atomization enthalpy at 298.15 K (kcal/mol): -1797.370891155
Atomization free energy at 298.15 K (kcal/mol): -1652.1991940411