Molecule SMILES: CC12CN(C1)C2CC#C
Rotational constants A, B, C (GHz): 2.93894, 1.20846, 1.00989
Dipole moment mu (Debye): 1.6116
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1243.4744
Zero-point vibrational energy (Hartree): 0.170089
Internal energy at 0 K (Hartree): -365.902324
Internal energy at 298.15 K (Hartree): -365.893494
Enthalpy at 298.15 K (Hartree): -365.89255
Free energy at 298.15 K (Hartree): -365.936045
Heat capacity at 298.15 K (cal/mol K): 34.095
Atomization energy at 0 K (kcal/mol): -1908.433081556
Atomization energy at 298.15 K (kcal/mol): -1920.668252038
Atomization enthalpy at 298.15 K (kcal/mol): -1931.930156061
Atomization free energy at 298.15 K (kcal/mol): -1773.600850235