Molecule SMILES: C#CC1C2CC2C2CN12
Rotational constants A, B, C (GHz): 2.7819, 1.69122, 1.33589
Dipole moment mu (Debye): 1.6641
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 997.4236
Zero-point vibrational energy (Hartree): 0.148558
Internal energy at 0 K (Hartree): -364.733064
Internal energy at 298.15 K (Hartree): -364.725612
Enthalpy at 298.15 K (Hartree): -364.724668
Free energy at 298.15 K (Hartree): -364.764723
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1802.5635281301
Atomization energy at 298.15 K (kcal/mol): -1813.8863005261
Atomization enthalpy at 298.15 K (kcal/mol): -1823.962212539
Atomization free energy at 298.15 K (kcal/mol): -1679.8083350231