Molecule SMILES: CC12C3C1C1CCC3N21
Rotational constants A, B, C (GHz): 3.88439, 1.56241, 1.43621
Dipole moment mu (Debye): 1.5416
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 993.1653
Zero-point vibrational energy (Hartree): 0.173753
Internal energy at 0 K (Hartree): -365.965293
Internal energy at 298.15 K (Hartree): -365.958199
Enthalpy at 298.15 K (Hartree): -365.957254
Free energy at 298.15 K (Hartree): -365.996429
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1947.946695777
Atomization energy at 298.15 K (kcal/mol): -1961.2712218831
Atomization enthalpy at 298.15 K (kcal/mol): -1972.532498397
Atomization free energy at 298.15 K (kcal/mol): -1811.4923536911