Molecule SMILES: CC12CC3N=CN1C23C
Rotational constants A, B, C (GHz): 2.44418, 1.86095, 1.55948
Dipole moment mu (Debye): 2.3054
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 973.1854
Zero-point vibrational energy (Hartree): 0.159802
Internal energy at 0 K (Hartree): -382.046783
Internal energy at 298.15 K (Hartree): -382.038864
Enthalpy at 298.15 K (Hartree): -382.03792
Free energy at 298.15 K (Hartree): -382.078637
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1850.478232843
Atomization energy at 298.15 K (kcal/mol): -1862.395883771
Atomization enthalpy at 298.15 K (kcal/mol): -1873.064791789
Atomization free energy at 298.15 K (kcal/mol): -1720.8518161861