Molecule SMILES: N#CC12CC(C1)CC=C2
Rotational constants A, B, C (GHz): 3.5575, 1.39255, 1.1916
Dipole moment mu (Debye): 4.5212
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1059.2679
Zero-point vibrational energy (Hartree): 0.150407
Internal energy at 0 K (Hartree): -364.828724
Internal energy at 298.15 K (Hartree): -364.821546
Enthalpy at 298.15 K (Hartree): -364.820602
Free energy at 298.15 K (Hartree): -364.86003
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1862.59103907
Atomization energy at 298.15 K (kcal/mol): -1874.0857489321
Atomization enthalpy at 298.15 K (kcal/mol): -1884.161660945
Atomization free energy at 298.15 K (kcal/mol): -1739.614335286