Molecule SMILES: N#CC1=NCC2(CC2)N1
Rotational constants A, B, C (GHz): 4.42093, 1.06493, 0.93231
Dipole moment mu (Debye): 5.068
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1230.2465
Zero-point vibrational energy (Hartree): 0.125551
Internal energy at 0 K (Hartree): -396.932547
Internal energy at 298.15 K (Hartree): -396.924751
Enthalpy at 298.15 K (Hartree): -396.923807
Free energy at 298.15 K (Hartree): -396.965108
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1630.532563289
Atomization energy at 298.15 K (kcal/mol): -1639.8611120831
Atomization enthalpy at 298.15 K (kcal/mol): -1648.751032086
Atomization free energy at 298.15 K (kcal/mol): -1521.098131234