Molecule SMILES: CC1(C)CC2(NC12)C#C
Rotational constants A, B, C (GHz): 3.48013, 1.14812, 1.02459
Dipole moment mu (Debye): 1.2966
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1246.1081
Zero-point vibrational energy (Hartree): 0.169005
Internal energy at 0 K (Hartree): -365.945606
Internal energy at 298.15 K (Hartree): -365.93645
Enthalpy at 298.15 K (Hartree): -365.935506
Free energy at 298.15 K (Hartree): -365.978751
Heat capacity at 298.15 K (cal/mol K): 36.043
Atomization energy at 0 K (kcal/mol): -1935.592926094
Atomization energy at 298.15 K (kcal/mol): -1947.623528642
Atomization enthalpy at 298.15 K (kcal/mol): -1958.885432665
Atomization free energy at 298.15 K (kcal/mol): -1800.3992495891