Molecule SMILES: N#CC12OC1CC1NC21
Rotational constants A, B, C (GHz): 3.40983, 1.445, 1.24472
Dipole moment mu (Debye): 4.9172
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 998.3073
Zero-point vibrational energy (Hartree): 0.114019
Internal energy at 0 K (Hartree): -416.772398
Internal energy at 298.15 K (Hartree): -416.765486
Enthalpy at 298.15 K (Hartree): -416.764542
Free energy at 298.15 K (Hartree): -416.803691
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1542.3085629431
Atomization energy at 298.15 K (kcal/mol): -1551.303276949
Atomization enthalpy at 298.15 K (kcal/mol): -1559.600200947
Atomization free energy at 298.15 K (kcal/mol): -1438.816013609