Molecule SMILES: C#Cc1cnc2n1CC2
Rotational constants A, B, C (GHz): 3.51627, 1.40266, 1.01566
Dipole moment mu (Debye): 3.5366
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1112.8609
Zero-point vibrational energy (Hartree): 0.114064
Internal energy at 0 K (Hartree): -379.644952
Internal energy at 298.15 K (Hartree): -379.637466
Enthalpy at 298.15 K (Hartree): -379.636522
Free energy at 298.15 K (Hartree): -379.677303
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1599.010903692
Atomization energy at 298.15 K (kcal/mol): -1607.6460550411
Atomization enthalpy at 298.15 K (kcal/mol): -1615.942979039
Atomization free energy at 298.15 K (kcal/mol): -1496.438282552