Molecule SMILES: N#CC12OCC3NC1C23
Rotational constants A, B, C (GHz): 3.73161, 1.52881, 1.28756
Dipole moment mu (Debye): 5.5289
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 955.4407
Zero-point vibrational energy (Hartree): 0.114658
Internal energy at 0 K (Hartree): -416.755787
Internal energy at 298.15 K (Hartree): -416.74916
Enthalpy at 298.15 K (Hartree): -416.748216
Free energy at 298.15 K (Hartree): -416.786757
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1531.885010944
Atomization energy at 298.15 K (kcal/mol): -1541.058565015
Atomization enthalpy at 298.15 K (kcal/mol): -1549.355489013
Atomization free energy at 298.15 K (kcal/mol): -1428.189776203