Molecule SMILES: CC1N2C3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.68316, 1.59731, 1.29324
Dipole moment mu (Debye): 1.1527
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1039.7015
Zero-point vibrational energy (Hartree): 0.147084
Internal energy at 0 K (Hartree): -364.715899
Internal energy at 298.15 K (Hartree): -364.707969
Enthalpy at 298.15 K (Hartree): -364.707025
Free energy at 298.15 K (Hartree): -364.74799
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1791.792336145
Atomization energy at 298.15 K (kcal/mol): -1802.815159239
Atomization enthalpy at 298.15 K (kcal/mol): -1812.891071252
Atomization free energy at 298.15 K (kcal/mol): -1669.308226926