Molecule SMILES: N#CC1NC11C2CC1O2
Rotational constants A, B, C (GHz): 3.82357, 1.20991, 1.07782
Dipole moment mu (Debye): 4.2794
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1097.371
Zero-point vibrational energy (Hartree): 0.112706
Internal energy at 0 K (Hartree): -416.703513
Internal energy at 298.15 K (Hartree): -416.69629
Enthalpy at 298.15 K (Hartree): -416.695346
Free energy at 298.15 K (Hartree): -416.735454
Heat capacity at 298.15 K (cal/mol K): 27.704
Atomization energy at 0 K (kcal/mol): -1499.082605478
Atomization energy at 298.15 K (kcal/mol): -1507.882164185
Atomization enthalpy at 298.15 K (kcal/mol): -1516.179088183
Atomization free energy at 298.15 K (kcal/mol): -1395.996681976