Molecule SMILES: C#CC1OC2C=CCC12
Rotational constants A, B, C (GHz): 2.69142, 1.61307, 1.33247
Dipole moment mu (Debye): 1.9972
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1006.5555
Zero-point vibrational energy (Hartree): 0.13652
Internal energy at 0 K (Hartree): -384.643785
Internal energy at 298.15 K (Hartree): -384.636265
Enthalpy at 298.15 K (Hartree): -384.63532
Free energy at 298.15 K (Hartree): -384.676046
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1758.811090614
Atomization energy at 298.15 K (kcal/mol): -1769.202639654
Atomization enthalpy at 298.15 K (kcal/mol): -1778.684928153
Atomization free energy at 298.15 K (kcal/mol): -1643.171222058