Molecule SMILES: CC12C3CN(C13)C2C#C
Rotational constants A, B, C (GHz): 2.56572, 1.72526, 1.28602
Dipole moment mu (Debye): 1.9692
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1031.074
Zero-point vibrational energy (Hartree): 0.147025
Internal energy at 0 K (Hartree): -364.702143
Internal energy at 298.15 K (Hartree): -364.694197
Enthalpy at 298.15 K (Hartree): -364.693253
Free energy at 298.15 K (Hartree): -364.73423
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1783.160322341
Atomization energy at 298.15 K (kcal/mol): -1794.173105291
Atomization enthalpy at 298.15 K (kcal/mol): -1804.249017304
Atomization free energy at 298.15 K (kcal/mol): -1660.6737030861