Molecule SMILES: N#CCC1NCC2OC12
Rotational constants A, B, C (GHz): 4.10669, 1.06973, 0.92751
Dipole moment mu (Debye): 4.3526
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1229.6916
Zero-point vibrational energy (Hartree): 0.137323
Internal energy at 0 K (Hartree): -418.000096
Internal energy at 298.15 K (Hartree): -417.992191
Enthalpy at 298.15 K (Hartree): -417.991247
Free energy at 298.15 K (Hartree): -418.033096
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1684.848487311
Atomization energy at 298.15 K (kcal/mol): -1694.997190368
Atomization enthalpy at 298.15 K (kcal/mol): -1704.480106376
Atomization free energy at 298.15 K (kcal/mol): -1569.056134068