Molecule SMILES: OCC#CC#CC1CN1
Rotational constants A, B, C (GHz): 8.37988, 0.43728, 0.42925
Dipole moment mu (Debye): 1.0385
Isotropic polarizability alpha (Bohr^3): 98.14
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 2458.3195
Zero-point vibrational energy (Hartree): 0.123526
Internal energy at 0 K (Hartree): -400.661129
Internal energy at 298.15 K (Hartree): -400.651548
Enthalpy at 298.15 K (Hartree): -400.650604
Free energy at 298.15 K (Hartree): -400.697655
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1621.0904353661
Atomization energy at 298.15 K (kcal/mol): -1629.2995081041
Atomization enthalpy at 298.15 K (kcal/mol): -1638.189428107
Atomization free energy at 298.15 K (kcal/mol): -1514.504266662