Molecule SMILES: CCC1(OCC=C1)C#C
Rotational constants A, B, C (GHz): 2.26944, 1.48911, 1.1889
Dipole moment mu (Debye): 1.5513
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1150.3035
Zero-point vibrational energy (Hartree): 0.157113
Internal energy at 0 K (Hartree): -385.859539
Internal energy at 298.15 K (Hartree): -385.850307
Enthalpy at 298.15 K (Hartree): -385.849363
Free energy at 298.15 K (Hartree): -385.893517
Heat capacity at 298.15 K (cal/mol K): 34.597
Atomization energy at 0 K (kcal/mol): -1893.856047486
Atomization energy at 298.15 K (kcal/mol): -1904.950406606
Atomization enthalpy at 298.15 K (kcal/mol): -1915.619314624
Atomization free energy at 298.15 K (kcal/mol): -1765.922650111