Molecule SMILES: C#CC1OC11CCCC1
Rotational constants A, B, C (GHz): 3.56221, 1.1133, 0.95914
Dipole moment mu (Debye): 1.8708
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1266.7563
Zero-point vibrational energy (Hartree): 0.158751
Internal energy at 0 K (Hartree): -385.855121
Internal energy at 298.15 K (Hartree): -385.846638
Enthalpy at 298.15 K (Hartree): -385.845694
Free energy at 298.15 K (Hartree): -385.888654
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1891.083712724
Atomization energy at 298.15 K (kcal/mol): -1902.648076085
Atomization enthalpy at 298.15 K (kcal/mol): -1913.316984103
Atomization free energy at 298.15 K (kcal/mol): -1762.871073844