Molecule SMILES: CC1C2N3CC2(C3)N1C
Rotational constants A, B, C (GHz): 2.82992, 1.56527, 1.3103
Dipole moment mu (Debye): 1.7214
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1073.3904
Zero-point vibrational energy (Hartree): 0.182441
Internal energy at 0 K (Hartree): -383.089828
Internal energy at 298.15 K (Hartree): -383.081559
Enthalpy at 298.15 K (Hartree): -383.080614
Free energy at 298.15 K (Hartree): -383.122018
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1877.146737834
Atomization energy at 298.15 K (kcal/mol): -1890.6218661001
Atomization enthalpy at 298.15 K (kcal/mol): -1902.476138619
Atomization free energy at 298.15 K (kcal/mol): -1734.3602024291