Molecule SMILES: N#CC12OC1C1CNC21
Rotational constants A, B, C (GHz): 4.11426, 1.31079, 1.18522
Dipole moment mu (Debye): 5.2746
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1028.6889
Zero-point vibrational energy (Hartree): 0.113453
Internal energy at 0 K (Hartree): -416.732348
Internal energy at 298.15 K (Hartree): -416.725318
Enthalpy at 298.15 K (Hartree): -416.724374
Free energy at 298.15 K (Hartree): -416.763827
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1517.176827493
Atomization energy at 298.15 K (kcal/mol): -1526.097495437
Atomization enthalpy at 298.15 K (kcal/mol): -1534.394419435
Atomization free energy at 298.15 K (kcal/mol): -1413.800994833