Molecule SMILES: c1c(cn(n1)C2CC2)N
Rotational constants A, B, C (GHz): 4.26916, 1.04189, 0.89885
Dipole moment mu (Debye): 2.5569
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1309.3084
Zero-point vibrational energy (Hartree): 0.149563
Internal energy at 0 K (Hartree): -398.121869
Internal energy at 298.15 K (Hartree): -398.113531
Enthalpy at 298.15 K (Hartree): -398.112587
Free energy at 298.15 K (Hartree): -398.155737
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1748.991202273
Atomization energy at 298.15 K (kcal/mol): -1759.756746677
Atomization enthalpy at 298.15 K (kcal/mol): -1769.83265869
Atomization free energy at 298.15 K (kcal/mol): -1627.005962709