Molecule SMILES: c1c([nH]nn1)N2CCC2
Rotational constants A, B, C (GHz): 5.15232, 1.07041, 0.915
Dipole moment mu (Debye): 6.1053
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1239.5506
Zero-point vibrational energy (Hartree): 0.138691
Internal energy at 0 K (Hartree): -414.160062
Internal energy at 298.15 K (Hartree): -414.152413
Enthalpy at 298.15 K (Hartree): -414.151469
Free energy at 298.15 K (Hartree): -414.193058
Heat capacity at 298.15 K (cal/mol K): 28.118
Atomization energy at 0 K (kcal/mol): -1624.353482166
Atomization energy at 298.15 K (kcal/mol): -1634.6622000181
Atomization enthalpy at 298.15 K (kcal/mol): -1644.145116026
Atomization free energy at 298.15 K (kcal/mol): -1508.198428721