Molecule SMILES: N#CC1CC2(CN2)CN1
Rotational constants A, B, C (GHz): 2.91916, 1.3007, 1.14729
Dipole moment mu (Debye): 3.7847
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1121.6812
Zero-point vibrational energy (Hartree): 0.150196
Internal energy at 0 K (Hartree): -398.112586
Internal energy at 298.15 K (Hartree): -398.104501
Enthalpy at 298.15 K (Hartree): -398.103557
Free energy at 298.15 K (Hartree): -398.146126
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1743.1660362261
Atomization energy at 298.15 K (kcal/mol): -1754.0903404071
Atomization enthalpy at 298.15 K (kcal/mol): -1764.16625242
Atomization free energy at 298.15 K (kcal/mol): -1620.97497371