Molecule SMILES: Cn1cc(nn1)N2CC2
Rotational constants A, B, C (GHz): 5.85472, 0.99361, 0.91464
Dipole moment mu (Debye): 2.9339
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1293.4332
Zero-point vibrational energy (Hartree): 0.137182
Internal energy at 0 K (Hartree): -414.154062
Internal energy at 298.15 K (Hartree): -414.145882
Enthalpy at 298.15 K (Hartree): -414.144938
Free energy at 298.15 K (Hartree): -414.188566
Heat capacity at 298.15 K (cal/mol K): 29.33
Atomization energy at 0 K (kcal/mol): -1620.588428166
Atomization energy at 298.15 K (kcal/mol): -1630.563938739
Atomization enthalpy at 298.15 K (kcal/mol): -1640.046854747
Atomization free energy at 298.15 K (kcal/mol): -1505.379658293