Molecule SMILES: CC#CC1CC2C(C)N12
Rotational constants A, B, C (GHz): 3.1326, 1.04811, 0.90665
Dipole moment mu (Debye): 1.7855
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1378.718
Zero-point vibrational energy (Hartree): 0.169925
Internal energy at 0 K (Hartree): -365.941725
Internal energy at 298.15 K (Hartree): -365.932178
Enthalpy at 298.15 K (Hartree): -365.931234
Free energy at 298.15 K (Hartree): -365.977589
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1933.1575636651
Atomization energy at 298.15 K (kcal/mol): -1944.9428101941
Atomization enthalpy at 298.15 K (kcal/mol): -1956.204714217
Atomization free energy at 298.15 K (kcal/mol): -1799.6700841311