Molecule SMILES: CC1N2C(C)CC12C#C
Rotational constants A, B, C (GHz): 2.9501, 1.26134, 1.04395
Dipole moment mu (Debye): 1.7617
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1227.6428
Zero-point vibrational energy (Hartree): 0.169197
Internal energy at 0 K (Hartree): -365.937599
Internal energy at 298.15 K (Hartree): -365.928326
Enthalpy at 298.15 K (Hartree): -365.927381
Free energy at 298.15 K (Hartree): -365.970961
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1930.568461531
Atomization energy at 298.15 K (kcal/mol): -1942.5256455261
Atomization enthalpy at 298.15 K (kcal/mol): -1953.78692204
Atomization free energy at 298.15 K (kcal/mol): -1795.510954479