Molecule SMILES: CC12C3CC(C1C#C)N23
Rotational constants A, B, C (GHz): 2.58591, 1.68369, 1.26574
Dipole moment mu (Debye): 1.2397
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1041.6283
Zero-point vibrational energy (Hartree): 0.147357
Internal energy at 0 K (Hartree): -364.727605
Internal energy at 298.15 K (Hartree): -364.719627
Enthalpy at 298.15 K (Hartree): -364.718683
Free energy at 298.15 K (Hartree): -364.759811
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1799.137956499
Atomization energy at 298.15 K (kcal/mol): -1810.1306591611
Atomization enthalpy at 298.15 K (kcal/mol): -1820.206571174
Atomization free energy at 298.15 K (kcal/mol): -1676.7260108151