Molecule SMILES: Cn1cnc(n1)N2CC2
Rotational constants A, B, C (GHz): 4.70528, 1.10645, 0.93905
Dipole moment mu (Debye): 2.8902
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1248.9515
Zero-point vibrational energy (Hartree): 0.138016
Internal energy at 0 K (Hartree): -414.18292
Internal energy at 298.15 K (Hartree): -414.174812
Enthalpy at 298.15 K (Hartree): -414.173868
Free energy at 298.15 K (Hartree): -414.216525
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1638.697082888
Atomization energy at 298.15 K (kcal/mol): -1648.717774109
Atomization enthalpy at 298.15 K (kcal/mol): -1658.200690117
Atomization free energy at 298.15 K (kcal/mol): -1522.924182424