Molecule SMILES: N#CC12OC3C1CNC23
Rotational constants A, B, C (GHz): 2.86622, 1.69128, 1.37076
Dipole moment mu (Debye): 5.5368
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 940.8365
Zero-point vibrational energy (Hartree): 0.114541
Internal energy at 0 K (Hartree): -416.741688
Internal energy at 298.15 K (Hartree): -416.735016
Enthalpy at 298.15 K (Hartree): -416.734072
Free energy at 298.15 K (Hartree): -416.772788
Heat capacity at 298.15 K (cal/mol K): 26.437
Atomization energy at 0 K (kcal/mol): -1523.0377615531
Atomization energy at 298.15 K (kcal/mol): -1532.183077719
Atomization enthalpy at 298.15 K (kcal/mol): -1540.480001717
Atomization free energy at 298.15 K (kcal/mol): -1419.424102982