Molecule SMILES: N#CC1NC11CN2CC12
Rotational constants A, B, C (GHz): 3.68338, 1.15522, 1.06819
Dipole moment mu (Debye): 4.4386
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1137.5418
Zero-point vibrational energy (Hartree): 0.125306
Internal energy at 0 K (Hartree): -396.857546
Internal energy at 298.15 K (Hartree): -396.850044
Enthalpy at 298.15 K (Hartree): -396.8491
Free energy at 298.15 K (Hartree): -396.889797
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1583.46876078
Atomization energy at 298.15 K (kcal/mol): -1592.9817972201
Atomization enthalpy at 298.15 K (kcal/mol): -1601.871717223
Atomization free energy at 298.15 K (kcal/mol): -1473.839800935