Molecule SMILES: NCC1(OC1C#C)C#N
Rotational constants A, B, C (GHz): 2.54187, 1.2233, 0.95955
Dipole moment mu (Debye): 4.9926
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1219.5363
Zero-point vibrational energy (Hartree): 0.110444
Internal energy at 0 K (Hartree): -416.745744
Internal energy at 298.15 K (Hartree): -416.736485
Enthalpy at 298.15 K (Hartree): -416.735541
Free energy at 298.15 K (Hartree): -416.779996
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1525.582938057
Atomization energy at 298.15 K (kcal/mol): -1533.10488844
Atomization enthalpy at 298.15 K (kcal/mol): -1541.401812438
Atomization free energy at 298.15 K (kcal/mol): -1423.947187854