Molecule SMILES: C1CC1C1C=CC2NC12
Rotational constants A, B, C (GHz): 3.70998, 1.20224, 1.01185
Dipole moment mu (Debye): 1.4092
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1219.708
Zero-point vibrational energy (Hartree): 0.17311
Internal energy at 0 K (Hartree): -365.975212
Internal energy at 298.15 K (Hartree): -365.967519
Enthalpy at 298.15 K (Hartree): -365.966575
Free energy at 298.15 K (Hartree): -366.007643
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1954.1709575481
Atomization energy at 298.15 K (kcal/mol): -1967.1196057631
Atomization enthalpy at 298.15 K (kcal/mol): -1978.381509786
Atomization free energy at 298.15 K (kcal/mol): -1818.529239617