Molecule SMILES: CCC#CC1CC1O
Rotational constants A, B, C (GHz): 5.07141, 0.89124, 0.81085
Dipole moment mu (Debye): 1.7128
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1449.479
Zero-point vibrational energy (Hartree): 0.152014
Internal energy at 0 K (Hartree): -347.764908
Internal energy at 298.15 K (Hartree): -347.755656
Enthalpy at 298.15 K (Hartree): -347.754712
Free energy at 298.15 K (Hartree): -347.799734
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1738.322294255
Atomization energy at 298.15 K (kcal/mol): -1748.5149229421
Atomization enthalpy at 298.15 K (kcal/mol): -1758.591462464
Atomization free energy at 298.15 K (kcal/mol): -1620.0481429171