Molecule SMILES: N#CC12NCC3C1OC23
Rotational constants A, B, C (GHz): 3.04604, 1.78386, 1.29386
Dipole moment mu (Debye): 5.1324
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 938.3212
Zero-point vibrational energy (Hartree): 0.114429
Internal energy at 0 K (Hartree): -416.740569
Internal energy at 298.15 K (Hartree): -416.733912
Enthalpy at 298.15 K (Hartree): -416.732968
Free energy at 298.15 K (Hartree): -416.771558
Heat capacity at 298.15 K (cal/mol K): 26.478
Atomization energy at 0 K (kcal/mol): -1522.335578982
Atomization energy at 298.15 K (kcal/mol): -1531.490307783
Atomization enthalpy at 298.15 K (kcal/mol): -1539.787231781
Atomization free energy at 298.15 K (kcal/mol): -1418.652266912