Molecule SMILES: CC12CC3CN1C23C
Rotational constants A, B, C (GHz): 2.72246, 2.46061, 1.85076
Dipole moment mu (Debye): 1.6047
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 841.6992
Zero-point vibrational energy (Hartree): 0.165658
Internal energy at 0 K (Hartree): -327.876387
Internal energy at 298.15 K (Hartree): -327.868831
Enthalpy at 298.15 K (Hartree): -327.867886
Free energy at 298.15 K (Hartree): -327.907593
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1796.0054315711
Atomization energy at 298.15 K (kcal/mol): -1808.1508682661
Atomization enthalpy at 298.15 K (kcal/mol): -1818.819776284
Atomization free energy at 298.15 K (kcal/mol): -1668.7221335201