Molecule SMILES: CCC1(NC1C)C#C
Rotational constants A, B, C (GHz): 2.52137, 1.74959, 1.24153
Dipole moment mu (Debye): 1.0333
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1064.329
Zero-point vibrational energy (Hartree): 0.163318
Internal energy at 0 K (Hartree): -327.878212
Internal energy at 298.15 K (Hartree): -327.868905
Enthalpy at 298.15 K (Hartree): -327.867961
Free energy at 298.15 K (Hartree): -327.911833
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1797.150635496
Atomization energy at 298.15 K (kcal/mol): -1808.197303932
Atomization enthalpy at 298.15 K (kcal/mol): -1818.866839459
Atomization free energy at 298.15 K (kcal/mol): -1671.38277168