Molecule SMILES: CC#CC1CC1O
Rotational constants A, B, C (GHz): 5.73435, 1.47145, 1.27971
Dipole moment mu (Debye): 1.6611
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 952.9426
Zero-point vibrational energy (Hartree): 0.123054
Internal energy at 0 K (Hartree): -308.477155
Internal energy at 298.15 K (Hartree): -308.468994
Enthalpy at 298.15 K (Hartree): -308.46805
Free energy at 298.15 K (Hartree): -308.51031
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1461.94536784
Atomization energy at 298.15 K (kcal/mol): -1470.1563231051
Atomization enthalpy at 298.15 K (kcal/mol): -1478.454502121
Atomization free energy at 298.15 K (kcal/mol): -1365.12072914