Molecule SMILES: N#CC12NC3C1OC23
Rotational constants A, B, C (GHz): 4.34538, 2.01158, 1.62339
Dipole moment mu (Debye): 4.0544
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 751.1512
Zero-point vibrational energy (Hartree): 0.084247
Internal energy at 0 K (Hartree): -377.404679
Internal energy at 298.15 K (Hartree): -377.398826
Enthalpy at 298.15 K (Hartree): -377.397881
Free energy at 298.15 K (Hartree): -377.4347
Heat capacity at 298.15 K (cal/mol K): 22.442
Atomization energy at 0 K (kcal/mol): -1215.752251834
Atomization energy at 298.15 K (kcal/mol): -1222.74521213
Atomization enthalpy at 298.15 K (kcal/mol): -1229.263148113
Atomization free energy at 298.15 K (kcal/mol): -1133.959591229