Molecule SMILES: CC12C3CC1C3C1CN21
Rotational constants A, B, C (GHz): 2.83134, 2.04397, 1.50592
Dipole moment mu (Debye): 1.2324
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0964
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 939.3198
Zero-point vibrational energy (Hartree): 0.173343
Internal energy at 0 K (Hartree): -365.942503
Internal energy at 298.15 K (Hartree): -365.935671
Enthalpy at 298.15 K (Hartree): -365.934727
Free energy at 298.15 K (Hartree): -365.973115
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1933.645765667
Atomization energy at 298.15 K (kcal/mol): -1947.1346991311
Atomization enthalpy at 298.15 K (kcal/mol): -1958.396603154
Atomization free energy at 298.15 K (kcal/mol): -1796.8626088651