Molecule SMILES: N#CC1OC2C3NC2C13
Rotational constants A, B, C (GHz): 4.31311, 1.33033, 1.2174
Dipole moment mu (Debye): 3.7021
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 998.236
Zero-point vibrational energy (Hartree): 0.114935
Internal energy at 0 K (Hartree): -416.741376
Internal energy at 298.15 K (Hartree): -416.734899
Enthalpy at 298.15 K (Hartree): -416.733954
Free energy at 298.15 K (Hartree): -416.772476
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1522.841978745
Atomization energy at 298.15 K (kcal/mol): -1532.109659166
Atomization enthalpy at 298.15 K (kcal/mol): -1540.405955655
Atomization free energy at 298.15 K (kcal/mol): -1419.228320174