Molecule SMILES: C#CCC#CC1CN1
Rotational constants A, B, C (GHz): 5.57734, 0.83124, 0.76347
Dipole moment mu (Debye): 1.2496
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1448.857
Zero-point vibrational energy (Hartree): 0.117505
Internal energy at 0 K (Hartree): -325.428954
Internal energy at 298.15 K (Hartree): -325.420425
Enthalpy at 298.15 K (Hartree): -325.419481
Free energy at 298.15 K (Hartree): -325.464313
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1515.922437002
Atomization energy at 298.15 K (kcal/mol): -1523.9030964641
Atomization enthalpy at 298.15 K (kcal/mol): -1532.200647971
Atomization free energy at 298.15 K (kcal/mol): -1417.9871073721