Molecule SMILES: c1c(cncn1)N2CC2
Rotational constants A, B, C (GHz): 4.4676, 1.21669, 0.99613
Dipole moment mu (Debye): 3.4564
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1149.8506
Zero-point vibrational energy (Hartree): 0.127216
Internal energy at 0 K (Hartree): -396.946361
Internal energy at 298.15 K (Hartree): -396.939235
Enthalpy at 298.15 K (Hartree): -396.938291
Free energy at 298.15 K (Hartree): -396.978487
Heat capacity at 298.15 K (cal/mol K): 26.795
Atomization energy at 0 K (kcal/mol): -1639.200972615
Atomization energy at 298.15 K (kcal/mol): -1648.949952439
Atomization enthalpy at 298.15 K (kcal/mol): -1657.839872442
Atomization free energy at 298.15 K (kcal/mol): -1529.493574145