Molecule SMILES: N#CC1OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.10566, 1.68249, 1.38676
Dipole moment mu (Debye): 5.7019
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 924.4886
Zero-point vibrational energy (Hartree): 0.11384
Internal energy at 0 K (Hartree): -416.726463
Internal energy at 298.15 K (Hartree): -416.719669
Enthalpy at 298.15 K (Hartree): -416.718724
Free energy at 298.15 K (Hartree): -416.757721
Heat capacity at 298.15 K (cal/mol K): 26.587
Atomization energy at 0 K (kcal/mol): -1513.4839370281
Atomization energy at 298.15 K (kcal/mol): -1522.552697096
Atomization enthalpy at 298.15 K (kcal/mol): -1530.848993585
Atomization free energy at 298.15 K (kcal/mol): -1409.969424879