Molecule SMILES: CC#CC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.90005, 0.85718, 0.82569
Dipole moment mu (Debye): 2.0224
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1446.0758
Zero-point vibrational energy (Hartree): 0.147363
Internal energy at 0 K (Hartree): -364.685703
Internal energy at 298.15 K (Hartree): -364.677512
Enthalpy at 298.15 K (Hartree): -364.676568
Free energy at 298.15 K (Hartree): -364.720106
Heat capacity at 298.15 K (cal/mol K): 30.165
Atomization energy at 0 K (kcal/mol): -1772.844074381
Atomization energy at 298.15 K (kcal/mol): -1783.7031176261
Atomization enthalpy at 298.15 K (kcal/mol): -1793.779029639
Atomization free energy at 298.15 K (kcal/mol): -1651.8107659701