Molecule SMILES: C1C2N1C1(CC1)C21CN1
Rotational constants A, B, C (GHz): 2.25281, 1.96946, 1.33192
Dipole moment mu (Debye): 2.1281
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1018.115
Zero-point vibrational energy (Hartree): 0.159959
Internal energy at 0 K (Hartree): -381.973663
Internal energy at 298.15 K (Hartree): -381.966018
Enthalpy at 298.15 K (Hartree): -381.965074
Free energy at 298.15 K (Hartree): -382.005464
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1804.594774763
Atomization energy at 298.15 K (kcal/mol): -1816.6843631571
Atomization enthalpy at 298.15 K (kcal/mol): -1827.353271175
Atomization free energy at 298.15 K (kcal/mol): -1674.9351001291