Molecule SMILES: CC1CC2(C)C(C#C)N12
Rotational constants A, B, C (GHz): 2.15587, 1.6489, 1.15127
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1156.1426
Zero-point vibrational energy (Hartree): 0.168926
Internal energy at 0 K (Hartree): -365.941269
Internal energy at 298.15 K (Hartree): -365.931971
Enthalpy at 298.15 K (Hartree): -365.931027
Free energy at 298.15 K (Hartree): -365.974598
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1932.871419561
Atomization energy at 298.15 K (kcal/mol): -1944.8129158311
Atomization enthalpy at 298.15 K (kcal/mol): -1956.074819854
Atomization free energy at 298.15 K (kcal/mol): -1797.7932047121