Molecule SMILES: N#CC1C2C3OCC3N12
Rotational constants A, B, C (GHz): 2.76423, 1.91931, 1.48008
Dipole moment mu (Debye): 4.048
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 887.5244
Zero-point vibrational energy (Hartree): 0.113852
Internal energy at 0 K (Hartree): -416.71981
Internal energy at 298.15 K (Hartree): -416.713014
Enthalpy at 298.15 K (Hartree): -416.71207
Free energy at 298.15 K (Hartree): -416.750957
Heat capacity at 298.15 K (cal/mol K): 26.451
Atomization energy at 0 K (kcal/mol): -1509.309119651
Atomization energy at 298.15 K (kcal/mol): -1518.376624701
Atomization enthalpy at 298.15 K (kcal/mol): -1526.673548699
Atomization free energy at 298.15 K (kcal/mol): -1405.724954003