Molecule SMILES: CC12CCN1C2(C)C#C
Rotational constants A, B, C (GHz): 2.59595, 1.51827, 1.19015
Dipole moment mu (Debye): 1.9102
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1126.3437
Zero-point vibrational energy (Hartree): 0.168604
Internal energy at 0 K (Hartree): -365.939383
Internal energy at 298.15 K (Hartree): -365.930058
Enthalpy at 298.15 K (Hartree): -365.929114
Free energy at 298.15 K (Hartree): -365.972629
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -1931.687937587
Atomization energy at 298.15 K (kcal/mol): -1943.612491114
Atomization enthalpy at 298.15 K (kcal/mol): -1954.874395137
Atomization free energy at 298.15 K (kcal/mol): -1796.557639491