Molecule SMILES: N#CC12NC3COC1C23
Rotational constants A, B, C (GHz): 4.26276, 1.35248, 1.22427
Dipole moment mu (Debye): 4.8356
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 996.0482
Zero-point vibrational energy (Hartree): 0.114919
Internal energy at 0 K (Hartree): -416.7604
Internal energy at 298.15 K (Hartree): -416.753739
Enthalpy at 298.15 K (Hartree): -416.752795
Free energy at 298.15 K (Hartree): -416.791475
Heat capacity at 298.15 K (cal/mol K): 26.265
Atomization energy at 0 K (kcal/mol): -1534.779709961
Atomization energy at 298.15 K (kcal/mol): -1543.931928726
Atomization enthalpy at 298.15 K (kcal/mol): -1552.228852724
Atomization free energy at 298.15 K (kcal/mol): -1431.150363665