Molecule SMILES: C#CCC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.30183, 1.1464, 1.07501
Dipole moment mu (Debye): 2.1359
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1156.3377
Zero-point vibrational energy (Hartree): 0.147769
Internal energy at 0 K (Hartree): -364.693549
Internal energy at 298.15 K (Hartree): -364.685891
Enthalpy at 298.15 K (Hartree): -364.684946
Free energy at 298.15 K (Hartree): -364.726127
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1777.7675099951
Atomization energy at 298.15 K (kcal/mol): -1788.9610155371
Atomization enthalpy at 298.15 K (kcal/mol): -1799.036300041
Atomization free energy at 298.15 K (kcal/mol): -1655.5889976591