Molecule SMILES: CC#CC1CCC1O
Rotational constants A, B, C (GHz): 3.47755, 1.28323, 1.07823
Dipole moment mu (Debye): 1.7392
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1163.256
Zero-point vibrational energy (Hartree): 0.152818
Internal energy at 0 K (Hartree): -347.772158
Internal energy at 298.15 K (Hartree): -347.763305
Enthalpy at 298.15 K (Hartree): -347.762361
Free energy at 298.15 K (Hartree): -347.806535
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1742.871734505
Atomization energy at 298.15 K (kcal/mol): -1753.3147392831
Atomization enthalpy at 298.15 K (kcal/mol): -1763.391278805
Atomization free energy at 298.15 K (kcal/mol): -1624.3158316261