Molecule SMILES: CC12CC3C(C1)N3C2
Rotational constants A, B, C (GHz): 3.84901, 2.1261, 2.10031
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 775.1709
Zero-point vibrational energy (Hartree): 0.168811
Internal energy at 0 K (Hartree): -327.932331
Internal energy at 298.15 K (Hartree): -327.926012
Enthalpy at 298.15 K (Hartree): -327.925068
Free energy at 298.15 K (Hartree): -327.962177
Heat capacity at 298.15 K (cal/mol K): 26.71
Atomization energy at 0 K (kcal/mol): -1831.110795067
Atomization energy at 298.15 K (kcal/mol): -1844.0324603951
Atomization enthalpy at 298.15 K (kcal/mol): -1854.701995922
Atomization free energy at 298.15 K (kcal/mol): -1702.9740847761