Molecule SMILES: O=C(C#C)C#CC1CN1
Rotational constants A, B, C (GHz): 3.59691, 0.74079, 0.64234
Dipole moment mu (Debye): 3.6194
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1662.1432
Zero-point vibrational energy (Hartree): 0.099076
Internal energy at 0 K (Hartree): -399.459768
Internal energy at 298.15 K (Hartree): -399.450815
Enthalpy at 298.15 K (Hartree): -399.449871
Free energy at 298.15 K (Hartree): -399.495216
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1495.0772155311
Atomization energy at 298.15 K (kcal/mol): -1501.9032584331
Atomization enthalpy at 298.15 K (kcal/mol): -1509.607186426
Atomization free energy at 298.15 K (kcal/mol): -1401.1855538971