Molecule SMILES: COCC(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.85486, 0.96544, 0.79404
Dipole moment mu (Debye): 1.0654
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1495.9763
Zero-point vibrational energy (Hartree): 0.16889
Internal energy at 0 K (Hartree): -403.068833
Internal energy at 298.15 K (Hartree): -403.058727
Enthalpy at 298.15 K (Hartree): -403.057783
Free energy at 298.15 K (Hartree): -403.104533
Heat capacity at 298.15 K (cal/mol K): 36.004
Atomization energy at 0 K (kcal/mol): -1876.2431248741
Atomization energy at 298.15 K (kcal/mol): -1887.6769663631
Atomization enthalpy at 298.15 K (kcal/mol): -1898.938870386
Atomization free energy at 298.15 K (kcal/mol): -1742.396710192