Molecule SMILES: CC12CC(C#C)C1(C)N2
Rotational constants A, B, C (GHz): 2.67419, 1.29864, 1.12833
Dipole moment mu (Debye): 1.8207
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1192.8658
Zero-point vibrational energy (Hartree): 0.168919
Internal energy at 0 K (Hartree): -365.949626
Internal energy at 298.15 K (Hartree): -365.940233
Enthalpy at 298.15 K (Hartree): -365.939289
Free energy at 298.15 K (Hartree): -365.983209
Heat capacity at 298.15 K (cal/mol K): 36.111
Atomization energy at 0 K (kcal/mol): -1938.1155122741
Atomization energy at 298.15 K (kcal/mol): -1949.9973951891
Atomization enthalpy at 298.15 K (kcal/mol): -1961.259299212
Atomization free energy at 298.15 K (kcal/mol): -1803.1966847111