Molecule SMILES: CC1(C)C2CC(C#C)N12
Rotational constants A, B, C (GHz): 2.78416, 1.37199, 1.14383
Dipole moment mu (Debye): 1.5554
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1159.6008
Zero-point vibrational energy (Hartree): 0.169068
Internal energy at 0 K (Hartree): -365.935438
Internal energy at 298.15 K (Hartree): -365.926327
Enthalpy at 298.15 K (Hartree): -365.925382
Free energy at 298.15 K (Hartree): -365.968544
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -1929.212414582
Atomization energy at 298.15 K (kcal/mol): -1941.2712550351
Atomization enthalpy at 298.15 K (kcal/mol): -1952.532531549
Atomization free energy at 298.15 K (kcal/mol): -1793.9942652261