Molecule SMILES: CCC1NC1(C)C#C
Rotational constants A, B, C (GHz): 4.05485, 1.19424, 1.06835
Dipole moment mu (Debye): 0.9887
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1186.2486
Zero-point vibrational energy (Hartree): 0.163201
Internal energy at 0 K (Hartree): -327.878156
Internal energy at 298.15 K (Hartree): -327.868797
Enthalpy at 298.15 K (Hartree): -327.867852
Free energy at 298.15 K (Hartree): -327.912011
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -1797.115494992
Atomization energy at 298.15 K (kcal/mol): -1808.12953296
Atomization enthalpy at 298.15 K (kcal/mol): -1818.798440978
Atomization free energy at 298.15 K (kcal/mol): -1671.494468282