Molecule SMILES: N#CC12C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.59189, 1.68159, 1.46558
Dipole moment mu (Debye): 3.9543
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 863.9461
Zero-point vibrational energy (Hartree): 0.090685
Internal energy at 0 K (Hartree): -415.513053
Internal energy at 298.15 K (Hartree): -415.507081
Enthalpy at 298.15 K (Hartree): -415.506137
Free energy at 298.15 K (Hartree): -415.543493
Heat capacity at 298.15 K (cal/mol K): 23.683
Atomization energy at 0 K (kcal/mol): -1379.9098612521
Atomization energy at 298.15 K (kcal/mol): -1387.71732823
Atomization enthalpy at 298.15 K (kcal/mol): -1394.828260218
Atomization free energy at 298.15 K (kcal/mol): -1289.253008513