Molecule SMILES: N#CC12NC1C1COC21
Rotational constants A, B, C (GHz): 4.05059, 1.31688, 1.19
Dipole moment mu (Debye): 4.3782
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1022.7861
Zero-point vibrational energy (Hartree): 0.114053
Internal energy at 0 K (Hartree): -416.734105
Internal energy at 298.15 K (Hartree): -416.727218
Enthalpy at 298.15 K (Hartree): -416.726274
Free energy at 298.15 K (Hartree): -416.76546
Heat capacity at 298.15 K (cal/mol K): 26.791
Atomization energy at 0 K (kcal/mol): -1518.279360806
Atomization energy at 298.15 K (kcal/mol): -1527.289762537
Atomization enthalpy at 298.15 K (kcal/mol): -1535.586686535
Atomization free energy at 298.15 K (kcal/mol): -1414.82571703