Molecule SMILES: C#CC(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.75121, 1.82986, 1.25824
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 967.1181
Zero-point vibrational energy (Hartree): 0.116887
Internal energy at 0 K (Hartree): -325.41802
Internal energy at 298.15 K (Hartree): -325.409805
Enthalpy at 298.15 K (Hartree): -325.408861
Free energy at 298.15 K (Hartree): -325.450671
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1509.0612535961
Atomization energy at 298.15 K (kcal/mol): -1517.2389508841
Atomization enthalpy at 298.15 K (kcal/mol): -1525.536502391
Atomization free energy at 298.15 K (kcal/mol): -1409.4266295941