Molecule SMILES: N#CC12NC1C1OCC21
Rotational constants A, B, C (GHz): 4.22341, 1.27981, 1.17565
Dipole moment mu (Debye): 1.9346
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1028.1551
Zero-point vibrational energy (Hartree): 0.114051
Internal energy at 0 K (Hartree): -416.733656
Internal energy at 298.15 K (Hartree): -416.726789
Enthalpy at 298.15 K (Hartree): -416.725845
Free energy at 298.15 K (Hartree): -416.764985
Heat capacity at 298.15 K (cal/mol K): 26.768
Atomization energy at 0 K (kcal/mol): -1517.997609265
Atomization energy at 298.15 K (kcal/mol): -1527.020561176
Atomization enthalpy at 298.15 K (kcal/mol): -1535.317485174
Atomization free energy at 298.15 K (kcal/mol): -1414.527650255